(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide

C112H134F4N18O18S6 — CID 159132578

IUPAC(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
SMILESC=C(F)C[C@@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=C(F)C[C@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=CC[C@@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=CC[C@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.CNC(=O)[C@@H](CCF)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.CNC(=O)[C@H](CCF)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/2C19H22FN3O3S.2C19H23N3O3S.2C18H22FN3O3S/c2*1-14-6-8-17(9-7-14)27(25,26)23(13-16-5-4-10-22-12-16)18(11-15(2)20)19(24)21-3;2*1-4-6-18(19(23)20-3)22(14-16-7-5-12-21-13-16)26(24,25)17-10-8-15(2)9-11-17;2*1-14-5-7-16(8-6-14)26(24,25)22(13-15-4-3-11-21-12-15)17(9-10-19)18(23)20-2/h2*4-10,12,18H,2,11,13H2,1,3H3,(H,21,24);2*4-5,7-13,18H,1,6,14H2,2-3H3,(H,20,23);2*3-8,11-12,17H,9-10,13H2,1-2H3,(H,20,23)/t4*18-;2*17-/m101010/s1
InChIKeyKHBXBGQDTSJOCL-OWIMHFLOSA-N
MW2288.81 g/mol
LogP13.79
Rot. Bonds48

About (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide

(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide (PubChem CID 159132578) has the molecular formula C112H134F4N18O18S6 and a molecular weight of 2288.81 g/mol. Its IUPAC name is (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide.

Molecular Properties

Compound Name(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
PubChem CID159132578
Molecular FormulaC112H134F4N18O18S6
Molecular Weight2288.81 g/mol
Exact Mass2286.84
IUPAC Name(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
SMILESC=C(F)C[C@@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=C(F)C[C@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=CC[C@@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=CC[C@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.CNC(=O)[C@@H](CCF)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.CNC(=O)[C@H](CCF)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/2C19H22FN3O3S.2C19H23N3O3S.2C18H22FN3O3S/c2*1-14-6-8-17(9-7-14)27(25,26)23(13-16-5-4-10-22-12-16)18(11-15(2)20)19(24)21-3;2*1-4-6-18(19(23)20-3)22(14-16-7-5-12-21-13-16)26(24,25)17-10-8-15(2)9-11-17;2*1-14-5-7-16(8-6-14)26(24,25)22(13-15-4-3-11-21-12-15)17(9-10-19)18(23)20-2/h2*4-10,12,18H,2,11,13H2,1,3H3,(H,21,24);2*4-5,7-13,18H,1,6,14H2,2-3H3,(H,20,23);2*3-8,11-12,17H,9-10,13H2,1-2H3,(H,20,23)/t4*18-;2*17-/m101010/s1
InChIKeyKHBXBGQDTSJOCL-OWIMHFLOSA-N
XLogP13.79
TPSA476.22 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002288.81
LogP ≤ 513.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide?
The IUPAC name of (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide (CID 159132578) is (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide.
What is the SMILES notation for (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide?
The canonical SMILES for (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide is C=C(F)C[C@@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=C(F)C[C@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=CC[C@@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.C=CC[C@H](C(=O)NC)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.CNC(=O)[C@@H](CCF)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.CNC(=O)[C@H](CCF)N(Cc1cccnc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide?
The InChIKey is KHBXBGQDTSJOCL-OWIMHFLOSA-N. The full InChI is InChI=1S/2C19H22FN3O3S.2C19H23N3O3S.2C18H22FN3O3S/c2*1-14-6-8-17(9-7-14)27(25,26)23(13-16-5-4-10-22-12-16)18(11-15(2)20)19(24)21-3;2*1-4-6-18(19(23)20-3)22(14-16-7-5-12-21-13-16)26(24,25)17-10-8-15(2)9-11-17;2*1-14-5-7-16(8-6-14)26(24,25)22(13-15-4-3-11-21-12-15)17(9-10-19)18(23)20-2/h2*4-10,12,18H,2,11,13H2,1,3H3,(H,21,24);2*4-5,7-13,18H,1,6,14H2,2-3H3,(H,20,23);2*3-8,11-12,17H,9-10,13H2,1-2H3,(H,20,23)/t4*18-;2*17-/m101010/s1.
What are the key properties of (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide?
(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide has a molecular weight of 2288.81 g/mol, XLogP of 13.79, 48 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide;(2S)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2S)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide;(2R)-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide is sourced from PubChem (CID 159132578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).