4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide

C18H21N3O4S — CID 4877058

IUPAC4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-3-19(4-2)26(24,25)15-9-10-17(18(13-15)21(22)23)20-12-11-14-7-5-6-8-16(14)20/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyWFHINCDNOYCLKF-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.32
Rot. Bonds6

About 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide

4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 4877058) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID4877058
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-3-19(4-2)26(24,25)15-9-10-17(18(13-15)21(22)23)20-12-11-14-7-5-6-8-16(14)20/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyWFHINCDNOYCLKF-UHFFFAOYSA-N
XLogP3.32
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2,3-dihydroindol-1-yl)-3-nitroaniline
CID 82299179
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
1-[2-(chloromethyl)-4-nitrophenyl]-2,3-dihydroindole
CID 28964405
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide
CID 97251625
2-(2,3-dihydroindol-1-yl)-5-nitrobenzaldehyde
CID 43089612

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide (CID 4877058) is 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is WFHINCDNOYCLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-19(4-2)26(24,25)15-9-10-17(18(13-15)21(22)23)20-12-11-14-7-5-6-8-16(14)20/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide?
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4877058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).