(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide

C18H23N3O3S — CID 119282611

IUPAC(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)C)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23N3O3S/c1-12(2)17(19)18(22)20-14-10-9-13(3)16(11-14)21-25(23,24)15-7-5-4-6-8-15/h4-12,17,21H,19H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyHQYSDPJDGAYXKM-KRWDZBQOSA-N
MW361.47 g/mol
LogP2.72
Rot. Bonds6

About (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide

(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide (PubChem CID 119282611) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide
PubChem CID119282611
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)C)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23N3O3S/c1-12(2)17(19)18(22)20-14-10-9-13(3)16(11-14)21-25(23,24)15-7-5-4-6-8-15/h4-12,17,21H,19H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyHQYSDPJDGAYXKM-KRWDZBQOSA-N
XLogP2.72
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzenesulfonamido)-4-methylphenyl]-4-methylbenzamide
CID 55705717
2-amino-N-[4-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]phenyl]-3-methylbutanamide
CID 175276585
N-(5-acetamido-2-methylphenyl)-2-amino-3-methylbutanamide
CID 43697583
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 43712924
N-[3-(benzenesulfonamido)-4-methylphenyl]-2,4-dichlorobenzamide
CID 46465631
2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 43700724
2-amino-3-methyl-N-[3-(methylsulfamoyl)phenyl]butanamide;hydrochloride
CID 119293956
N-[3-(benzenesulfonamido)-4-methylphenyl]-4-bromo-2-chlorobenzamide
CID 60514790
(2R)-2-amino-3-methyl-N-(2-methyl-5-sulfamoylphenyl)butanamide
CID 79013470
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
N-[3-(benzenesulfonamido)-4-methylphenyl]-1-methylpyrazole-4-carboxamide
CID 86991515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide (CID 119282611) is (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide is Cc1ccc(NC(=O)[C@@H](N)C(C)C)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide?
The InChIKey is HQYSDPJDGAYXKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(2)17(19)18(22)20-14-10-9-13(3)16(11-14)21-25(23,24)15-7-5-4-6-8-15/h4-12,17,21H,19H2,1-3H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide has a molecular weight of 361.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide is sourced from PubChem (CID 119282611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).