(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

C21H28N2O4S — CID 24538272

IUPAC(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-15(2)20(23-28(25,26)19-11-5-16(3)6-12-19)21(24)22-14-13-17-7-9-18(27-4)10-8-17/h5-12,15,20,23H,13-14H2,1-4H3,(H,22,24)/t20-/m0/s1
InChIKeyKZXYIZIJHHYQAF-FQEVSTJZSA-N
MW404.53 g/mol
LogP2.67
Rot. Bonds9

About (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 24538272) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
PubChem CID24538272
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-15(2)20(23-28(25,26)19-11-5-16(3)6-12-19)21(24)22-14-13-17-7-9-18(27-4)10-8-17/h5-12,15,20,23H,13-14H2,1-4H3,(H,22,24)/t20-/m0/s1
InChIKeyKZXYIZIJHHYQAF-FQEVSTJZSA-N
XLogP2.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 43002336
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55938697
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
(2R)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 41312555
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119513298
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 55940434
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951517
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 24538272) is (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is COc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1.
What is the InChIKey of (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The InChIKey is KZXYIZIJHHYQAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-15(2)20(23-28(25,26)19-11-5-16(3)6-12-19)21(24)22-14-13-17-7-9-18(27-4)10-8-17/h5-12,15,20,23H,13-14H2,1-4H3,(H,22,24)/t20-/m0/s1.
What are the key properties of (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 404.53 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 24538272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).