(2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide

C27H36F2N4O4S — CID 11548481

IUPAC(2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide
SMILESCN(C)CCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C27H36F2N4O4S/c1-32(2)16-6-4-15-30-26(34)24(18-20-11-13-21(28)14-12-20)31-27(35)25-10-3-5-17-33(25)38(36,37)23-9-7-8-22(29)19-23/h7-9,11-14,19,24-25H,3-6,10,15-18H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1
InChIKeyYHUBCQNZXSFEBI-DQEYMECFSA-N
MW550.67 g/mol
LogP2.69
Rot. Bonds12

About (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide

(2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide (PubChem CID 11548481) has the molecular formula C27H36F2N4O4S and a molecular weight of 550.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide
PubChem CID11548481
Molecular FormulaC27H36F2N4O4S
Molecular Weight550.67 g/mol
Exact Mass550.24
IUPAC Name(2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide
SMILESCN(C)CCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C27H36F2N4O4S/c1-32(2)16-6-4-15-30-26(34)24(18-20-11-13-21(28)14-12-20)31-27(35)25-10-3-5-17-33(25)38(36,37)23-9-7-8-22(29)19-23/h7-9,11-14,19,24-25H,3-6,10,15-18H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1
InChIKeyYHUBCQNZXSFEBI-DQEYMECFSA-N
XLogP2.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide (CID 11548481) is (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide is CN(C)CCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide?
The InChIKey is YHUBCQNZXSFEBI-DQEYMECFSA-N. The full InChI is InChI=1S/C27H36F2N4O4S/c1-32(2)16-6-4-15-30-26(34)24(18-20-11-13-21(28)14-12-20)31-27(35)25-10-3-5-17-33(25)38(36,37)23-9-7-8-22(29)19-23/h7-9,11-14,19,24-25H,3-6,10,15-18H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide?
(2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[4-(dimethylamino)butylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 11548481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).