N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide

C16H19N3O4S — CID 56849821

IUPACN-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CN)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N3O4S/c1-12-2-8-16(9-3-12)24(22,23)18-14(11-17)10-13-4-6-15(7-5-13)19(20)21/h2-9,14,18H,10-11,17H2,1H3
InChIKeyUIXNXEGGLXBQAS-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.75
Rot. Bonds7

About N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide

N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 56849821) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
PubChem CID56849821
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CN)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N3O4S/c1-12-2-8-16(9-3-12)24(22,23)18-14(11-17)10-13-4-6-15(7-5-13)19(20)21/h2-9,14,18H,10-11,17H2,1H3
InChIKeyUIXNXEGGLXBQAS-UHFFFAOYSA-N
XLogP1.75
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.75
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'}

Analyze N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide 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

4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
CID 71168481
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide (CID 56849821) is N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CN)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is UIXNXEGGLXBQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12-2-8-16(9-3-12)24(22,23)18-14(11-17)10-13-4-6-15(7-5-13)19(20)21/h2-9,14,18H,10-11,17H2,1H3.
What are the key properties of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 56849821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).