(2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride

C20H28ClN3O3S — CID 119679357

IUPAC(2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride
SMILESCc1cccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](N)CC(C)C)ccc2C)c1.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-13(2)10-18(21)20(24)22-16-9-8-15(4)19(12-16)27(25,26)23-17-7-5-6-14(3)11-17;/h5-9,11-13,18,23H,10,21H2,1-4H3,(H,22,24);1H/t18-;/m0./s1
InChIKeyBRFOYLZBZRDNDP-FERBBOLQSA-N
MW425.98 g/mol
LogP3.84
Rot. Bonds7

About (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride (PubChem CID 119679357) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride
PubChem CID119679357
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name(2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride
SMILESCc1cccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](N)CC(C)C)ccc2C)c1.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-13(2)10-18(21)20(24)22-16-9-8-15(4)19(12-16)27(25,26)23-17-7-5-6-14(3)11-17;/h5-9,11-13,18,23H,10,21H2,1-4H3,(H,22,24);1H/t18-;/m0./s1
InChIKeyBRFOYLZBZRDNDP-FERBBOLQSA-N
XLogP3.84
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]butanamide
CID 42940924
(2R)-2-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]butanamide
CID 35678664
2-methyl-3-(methylamino)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]propanamide;hydrochloride
CID 119679343
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
(2S)-2-amino-3,3-dimethyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]butanamide
CID 119679340
4-amino-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride
CID 120558919
4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide
CID 25342400
2-amino-N-[4-methyl-3-(phenylsulfamoyl)phenyl]pentanamide
CID 119293447
(2S)-2-amino-4-methyl-N-[4-(phenylsulfamoyl)phenyl]pentanamide;hydrochloride
CID 119680202
(2R)-2-amino-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide
CID 107701657
(2S)-2-methoxy-3-methyl-N-[3-methyl-4-[(3-methylphenyl)sulfamoyl]phenyl]butanamide
CID 170343253
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 39908102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride (CID 119679357) is (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride is Cc1cccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](N)CC(C)C)ccc2C)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride?
The InChIKey is BRFOYLZBZRDNDP-FERBBOLQSA-N. The full InChI is InChI=1S/C20H27N3O3S.ClH/c1-13(2)10-18(21)20(24)22-16-9-8-15(4)19(12-16)27(25,26)23-17-7-5-6-14(3)11-17;/h5-9,11-13,18,23H,10,21H2,1-4H3,(H,22,24);1H/t18-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride has a molecular weight of 425.98 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 119679357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).