N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide

C21H25N5O4S — CID 167914304

IUPACN-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCCCn2ccnc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O4S/c1-3-25(18-8-5-4-6-9-18)31(29,30)19-10-11-20(21(16-19)26(27)28)23-12-7-14-24-15-13-22-17(24)2/h4-6,8-11,13,15-16,23H,3,7,12,14H2,1-2H3
InChIKeyGQPSCQRNEYGVBW-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.82
Rot. Bonds10

About N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide

N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 167914304) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID167914304
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCCCn2ccnc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O4S/c1-3-25(18-8-5-4-6-9-18)31(29,30)19-10-11-20(21(16-19)26(27)28)23-12-7-14-24-15-13-22-17(24)2/h4-6,8-11,13,15-16,23H,3,7,12,14H2,1-2H3
InChIKeyGQPSCQRNEYGVBW-UHFFFAOYSA-N
XLogP3.82
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 78885381
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
CID 134162278
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
4-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methylamino]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 52500858
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
CID 133398109
N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 133344495
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide (CID 167914304) is N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCCn2ccnc2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is GQPSCQRNEYGVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-3-25(18-8-5-4-6-9-18)31(29,30)19-10-11-20(21(16-19)26(27)28)23-12-7-14-24-15-13-22-17(24)2/h4-6,8-11,13,15-16,23H,3,7,12,14H2,1-2H3.
What are the key properties of N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide?
N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 167914304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).