N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide

C25H24N4O7S2 — CID 162648076

IUPACN-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide
SMILESCN(CCN(C)S(=O)(=O)c1ccccc1)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C25H24N4O7S2/c1-26(15-16-27(2)37(33,34)20-10-4-3-5-11-20)25(30)23-18-28(24-14-7-6-13-22(23)24)38(35,36)21-12-8-9-19(17-21)29(31)32/h3-14,17-18H,15-16H2,1-2H3
InChIKeyIJMGGXBNMRBBCS-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.18
Rot. Bonds9

About N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide

N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide (PubChem CID 162648076) has the molecular formula C25H24N4O7S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide
PubChem CID162648076
Molecular FormulaC25H24N4O7S2
Molecular Weight556.62 g/mol
Exact Mass556.11
IUPAC NameN-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide
SMILESCN(CCN(C)S(=O)(=O)c1ccccc1)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C25H24N4O7S2/c1-26(15-16-27(2)37(33,34)20-10-4-3-5-11-20)25(30)23-18-28(24-14-7-6-13-22(23)24)38(35,36)21-12-8-9-19(17-21)29(31)32/h3-14,17-18H,15-16H2,1-2H3
InChIKeyIJMGGXBNMRBBCS-UHFFFAOYSA-N
XLogP3.18
TPSA139.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-methyl-N-[(E)-1-[1-(3-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 154926578
N-benzyl-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217755
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10387856
[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
CID 139773353
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
N-[1-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonyl-N-methylindole-3-carboxamide
CID 66852503
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112788650
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide?
The IUPAC name of N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide (CID 162648076) is N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide.
What is the SMILES notation for N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide?
The canonical SMILES for N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide is CN(CCN(C)S(=O)(=O)c1ccccc1)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide?
The InChIKey is IJMGGXBNMRBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O7S2/c1-26(15-16-27(2)37(33,34)20-10-4-3-5-11-20)25(30)23-18-28(24-14-7-6-13-22(23)24)38(35,36)21-12-8-9-19(17-21)29(31)32/h3-14,17-18H,15-16H2,1-2H3.
What are the key properties of N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide?
N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide is sourced from PubChem (CID 162648076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).