N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

C24H29N5O5S — CID 36709619

IUPACN,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cc4cc(C)ccc4[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H29N5O5S/c1-4-28(5-2)35(33,34)19-7-9-22(23(16-19)29(31)32)26-10-12-27(13-11-26)24(30)21-15-18-14-17(3)6-8-20(18)25-21/h6-9,14-16,25H,4-5,10-13H2,1-3H3
InChIKeyIXTVCFQEHZRNEL-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.38
Rot. Bonds7

About N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 36709619) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID36709619
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC NameN,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cc4cc(C)ccc4[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H29N5O5S/c1-4-28(5-2)35(33,34)19-7-9-22(23(16-19)29(31)32)26-10-12-27(13-11-26)24(30)21-15-18-14-17(3)6-8-20(18)25-21/h6-9,14-16,25H,4-5,10-13H2,1-3H3
InChIKeyIXTVCFQEHZRNEL-UHFFFAOYSA-N
XLogP3.38
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
N,N-diethyl-4-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546009
N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546014
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24585868
(5-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 3403714
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 174696608

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (CID 36709619) is N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cc4cc(C)ccc4[nH]3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is IXTVCFQEHZRNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-4-28(5-2)35(33,34)19-7-9-22(23(16-19)29(31)32)26-10-12-27(13-11-26)24(30)21-15-18-14-17(3)6-8-20(18)25-21/h6-9,14-16,25H,4-5,10-13H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 499.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 36709619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).