N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide

C17H19N3O4S — CID 112819151

IUPACN-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-13(19-11-10-14-4-2-3-5-17(14)19)12-18-25(23,24)16-8-6-15(7-9-16)20(21)22/h2-9,13,18H,10-12H2,1H3
InChIKeyKTNMYYNDAKMLCM-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.32
Rot. Bonds6

About N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide

N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide (PubChem CID 112819151) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide
PubChem CID112819151
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-13(19-11-10-14-4-2-3-5-17(14)19)12-18-25(23,24)16-8-6-15(7-9-16)20(21)22/h2-9,13,18H,10-12H2,1H3
InChIKeyKTNMYYNDAKMLCM-UHFFFAOYSA-N
XLogP2.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-[(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-4-nitrobenzenesulfonamide
CID 34115064
N-[2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 16806022
(2S)-N-[(2R)-2-(2,3-dihydroindol-1-yl)propyl]-2-methylsulfonylpropanamide
CID 94028724
N-[2-(2,3-dihydroindol-1-yl)propyl]piperidine-1-sulfinamide
CID 170221851
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
CID 134006879
4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786890
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide
CID 37204760
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide
CID 1362502

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide (CID 112819151) is N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide is CC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc21.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide?
The InChIKey is KTNMYYNDAKMLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-13(19-11-10-14-4-2-3-5-17(14)19)12-18-25(23,24)16-8-6-15(7-9-16)20(21)22/h2-9,13,18H,10-12H2,1H3.
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide?
N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide has a molecular weight of 361.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-yl)propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 112819151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).