(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride

C19H25ClN4O5S — CID 14082457

IUPAC(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.Cl
InChIInChI=1S/C19H24N4O5S.ClH/c1-14-5-11-17(12-6-14)29(27,28)22-18(4-2-3-13-20)19(24)21-15-7-9-16(10-8-15)23(25)26;/h5-12,18,22H,2-4,13,20H2,1H3,(H,21,24);1H/t18-;/m0./s1
InChIKeyGJOYCOZDGCKYSM-FERBBOLQSA-N
MW456.95 g/mol
LogP2.74
Rot. Bonds10

About (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride

(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride (PubChem CID 14082457) has the molecular formula C19H25ClN4O5S and a molecular weight of 456.95 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
PubChem CID14082457
Molecular FormulaC19H25ClN4O5S
Molecular Weight456.95 g/mol
Exact Mass456.12
IUPAC Name(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.Cl
InChIInChI=1S/C19H24N4O5S.ClH/c1-14-5-11-17(12-6-14)29(27,28)22-18(4-2-3-13-20)19(24)21-15-7-9-16(10-8-15)23(25)26;/h5-12,18,22H,2-4,13,20H2,1H3,(H,21,24);1H/t18-;/m0./s1
InChIKeyGJOYCOZDGCKYSM-FERBBOLQSA-N
XLogP2.74
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
CID 159601767
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide
CID 4427
N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
CID 11164300
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
CID 91129944
(2S)-2-(benzenesulfonamido)-N-(4-methylphenyl)-4-methylsulfonylbutanamide
CID 9042138
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride?
The IUPAC name of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride (CID 14082457) is (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride.
What is the SMILES notation for (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride?
The canonical SMILES for (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride is Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.Cl.
What is the InChIKey of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride?
The InChIKey is GJOYCOZDGCKYSM-FERBBOLQSA-N. The full InChI is InChI=1S/C19H24N4O5S.ClH/c1-14-5-11-17(12-6-14)29(27,28)22-18(4-2-3-13-20)19(24)21-15-7-9-16(10-8-15)23(25)26;/h5-12,18,22H,2-4,13,20H2,1H3,(H,21,24);1H/t18-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride?
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride has a molecular weight of 456.95 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride is sourced from PubChem (CID 14082457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).