(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide

C20H27N3O5S2 — CID 163599625

IUPAC(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide
SMILESCC[C@H](C(=O)NOC(C)(C)S)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H27N3O5S2/c1-5-18(19(24)22-28-20(2,3)29)23(14-15-7-6-12-21-13-15)30(25,26)17-10-8-16(27-4)9-11-17/h6-13,18,29H,5,14H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyGWMIHFLCLWNJOL-GOSISDBHSA-N
MW453.59 g/mol
LogP2.77
Rot. Bonds10

About (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide

(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide (PubChem CID 163599625) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide
PubChem CID163599625
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC Name(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide
SMILESCC[C@H](C(=O)NOC(C)(C)S)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H27N3O5S2/c1-5-18(19(24)22-28-20(2,3)29)23(14-15-7-6-12-21-13-15)30(25,26)17-10-8-16(27-4)9-11-17/h6-13,18,29H,5,14H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyGWMIHFLCLWNJOL-GOSISDBHSA-N
XLogP2.77
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4,4-dimethylpentanamide
CID 10526209
(2S)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pentanamide
CID 177375287
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
(2R)-4-fluoro-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465371
(2R)-N-(111C)methoxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 10971531
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
CID 23585918
(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide
CID 20610884
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide?
The IUPAC name of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide (CID 163599625) is (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide?
The canonical SMILES for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide is CC[C@H](C(=O)NOC(C)(C)S)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide?
The InChIKey is GWMIHFLCLWNJOL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c1-5-18(19(24)22-28-20(2,3)29)23(14-15-7-6-12-21-13-15)30(25,26)17-10-8-16(27-4)9-11-17/h6-13,18,29H,5,14H2,1-4H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide?
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide has a molecular weight of 453.59 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide is sourced from PubChem (CID 163599625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).