(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide

C18H21N3O5S — CID 23585918

IUPAC(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)N=O)C(C)C)cc1
InChIInChI=1S/C18H21N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17H,12H2,1-3H3/t17-/m1/s1
InChIKeyZOEZPGZFBSJSKB-QGZVFWFLSA-N
MW391.45 g/mol
LogP2.60
Rot. Bonds8

About (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide

(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide (PubChem CID 23585918) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
PubChem CID23585918
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)N=O)C(C)C)cc1
InChIInChI=1S/C18H21N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17H,12H2,1-3H3/t17-/m1/s1
InChIKeyZOEZPGZFBSJSKB-QGZVFWFLSA-N
XLogP2.60
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
(2R)-N-(111C)methoxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 10971531
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
(2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859996
4-(hydroxymethyl)-N-(1-hydroxy-4-methyl-2-oxopentan-3-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 163928939
(2R)-2-[(4-ethoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22856296
(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)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 23657693
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide?
The IUPAC name of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide (CID 23585918) is (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide.
What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide?
The canonical SMILES for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide is COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)N=O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide?
The InChIKey is ZOEZPGZFBSJSKB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17H,12H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide?
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide has a molecular weight of 391.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide is sourced from PubChem (CID 23585918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).