2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline

C14H15N3O4S — CID 19912926

IUPAC2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline
SMILESCN(C)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H15N3O4S/c1-16(2)13-9-11(17(18)19)5-8-14(13)22(20,21)12-6-3-10(15)4-7-12/h3-9H,15H2,1-2H3
InChIKeyLWQUVBKONCWQBE-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.08
Rot. Bonds4

About 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline

2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline (PubChem CID 19912926) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline
PubChem CID19912926
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline
SMILESCN(C)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H15N3O4S/c1-16(2)13-9-11(17(18)19)5-8-14(13)22(20,21)12-6-3-10(15)4-7-12/h3-9H,15H2,1-2H3
InChIKeyLWQUVBKONCWQBE-UHFFFAOYSA-N
XLogP2.08
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline 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-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
methanamine;4-nitroaniline
CID 22708932
4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 163672209
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
4-amino-2-(dimethylamino)-N,N-dimethylbenzenesulfonamide
CID 69123591
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
sodium;hydride;4-nitroaniline
CID 174897540
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
CID 19605486

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline?
The IUPAC name of 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline (CID 19912926) is 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline.
What is the SMILES notation for 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline?
The canonical SMILES for 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline is CN(C)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline?
The InChIKey is LWQUVBKONCWQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-16(2)13-9-11(17(18)19)5-8-14(13)22(20,21)12-6-3-10(15)4-7-12/h3-9H,15H2,1-2H3.
What are the key properties of 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline?
2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline has a molecular weight of 321.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline is sourced from PubChem (CID 19912926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).