2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

C15H17Cl2N3O4S — CID 140687976

IUPAC2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C15H16ClN3O4S.ClH/c1-18-24(22,23)15-6-5-13(19(20)21)8-11(15)9-14(17)10-3-2-4-12(16)7-10;/h2-8,14,18H,9,17H2,1H3;1H/t14-;/m0./s1
InChIKeySOQQCCJRVBZQSN-UQKRIMTDSA-N
MW406.29 g/mol
LogP2.82
Rot. Bonds6

About 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 140687976) has the molecular formula C15H17Cl2N3O4S and a molecular weight of 406.29 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID140687976
Molecular FormulaC15H17Cl2N3O4S
Molecular Weight406.29 g/mol
Exact Mass405.03
IUPAC Name2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C15H16ClN3O4S.ClH/c1-18-24(22,23)15-6-5-13(19(20)21)8-11(15)9-14(17)10-3-2-4-12(16)7-10;/h2-8,14,18H,9,17H2,1H3;1H/t14-;/m0./s1
InChIKeySOQQCCJRVBZQSN-UQKRIMTDSA-N
XLogP2.82
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 140687947
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
1-(3-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064647
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
2-(3-chlorophenyl)-3-(4-nitrophenyl)propan-1-amine
CID 82140004
2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 43142196
2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 70466543
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765
2-(aminomethyl)-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 66877918
2-(2-iodo-4-nitrophenyl)-1-phenylethanamine
CID 66092891

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (CID 140687976) is 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C[C@H](N)c1cccc(Cl)c1.Cl.
What is the InChIKey of 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is SOQQCCJRVBZQSN-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H16ClN3O4S.ClH/c1-18-24(22,23)15-6-5-13(19(20)21)8-11(15)9-14(17)10-3-2-4-12(16)7-10;/h2-8,14,18H,9,17H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 406.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 140687976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).