N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide

C16H15N3O4S — CID 19590106

IUPACN-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H15N3O4S/c20-19(21)13-4-3-5-14(10-13)24(22,23)18-9-8-12-11-17-16-7-2-1-6-15(12)16/h1-7,10-11,17-18H,8-9H2
InChIKeyKFEVJYWHPWLCFN-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.60
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide

N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 19590106) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID19590106
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H15N3O4S/c20-19(21)13-4-3-5-14(10-13)24(22,23)18-9-8-12-11-17-16-7-2-1-6-15(12)16/h1-7,10-11,17-18H,8-9H2
InChIKeyKFEVJYWHPWLCFN-UHFFFAOYSA-N
XLogP2.60
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-indol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25039281
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113083568
4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2737664
4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 58615654
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110711936
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
N-tert-butyl-3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109065045
N-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-2-oxo-1,3-dihydroquinoline-6-sulfonamide
CID 91958434
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
CID 17271743
2,6-difluoro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 25035880
N-butyl-3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109062575
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide (CID 19590106) is N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is KFEVJYWHPWLCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-19(21)13-4-3-5-14(10-13)24(22,23)18-9-8-12-11-17-16-7-2-1-6-15(12)16/h1-7,10-11,17-18H,8-9H2.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 345.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 19590106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).