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

C15H16ClN3O4S — CID 118045765

IUPACN-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C[C@@H](N)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O4S/c1-18(10-13(17)11-5-4-6-12(16)9-11)24(22,23)15-8-3-2-7-14(15)19(20)21/h2-9,13H,10,17H2,1H3/t13-/m1/s1
InChIKeyAJFVTXPEZMAHSI-CYBMUJFWSA-N
MW369.83 g/mol
LogP2.57
Rot. Bonds6

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

N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 118045765) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID118045765
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC NameN-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C[C@@H](N)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O4S/c1-18(10-13(17)11-5-4-6-12(16)9-11)24(22,23)15-8-3-2-7-14(15)19(20)21/h2-9,13H,10,17H2,1H3/t13-/m1/s1
InChIKeyAJFVTXPEZMAHSI-CYBMUJFWSA-N
XLogP2.57
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.57
H-Bond Donors ≤ 51
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'}

Analyze N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 172807754
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
1-(3-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 79093670
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118056020
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
CID 143840755
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (CID 118045765) is N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is CN(C[C@@H](N)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is AJFVTXPEZMAHSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c1-18(10-13(17)11-5-4-6-12(16)9-11)24(22,23)15-8-3-2-7-14(15)19(20)21/h2-9,13H,10,17H2,1H3/t13-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 369.83 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 118045765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).