N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide

C17H22N4O4S — CID 9187411

IUPACN-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O4S/c1-13-4-6-14(7-5-13)19-16-9-8-15(12-17(16)21(22)23)26(24,25)18-10-11-20(2)3/h4-9,12,18-19H,10-11H2,1-3H3
InChIKeyMNBWKVYENMCPHG-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.49
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide (PubChem CID 9187411) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
PubChem CID9187411
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O4S/c1-13-4-6-14(7-5-13)19-16-9-8-15(12-17(16)21(22)23)26(24,25)18-10-11-20(2)3/h4-9,12,18-19H,10-11H2,1-3H3
InChIKeyMNBWKVYENMCPHG-UHFFFAOYSA-N
XLogP2.49
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium
CID 9282303
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide
CID 54439873
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide (CID 9187411) is N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide is Cc1ccc(Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide?
The InChIKey is MNBWKVYENMCPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-13-4-6-14(7-5-13)19-16-9-8-15(12-17(16)21(22)23)26(24,25)18-10-11-20(2)3/h4-9,12,18-19H,10-11H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9187411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).