3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide

C13H19N3O4S — CID 115993447

IUPAC3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c14-11-6-3-7-12(13(11)16(17)18)21(19,20)15-9-8-10-4-1-2-5-10/h3,6-7,10,15H,1-2,4-5,8-9,14H2
InChIKeyRCULJILDBLXHND-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.04
Rot. Bonds6

About 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide

3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide (PubChem CID 115993447) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
PubChem CID115993447
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c14-11-6-3-7-12(13(11)16(17)18)21(19,20)15-9-8-10-4-1-2-5-10/h3,6-7,10,15H,1-2,4-5,8-9,14H2
InChIKeyRCULJILDBLXHND-UHFFFAOYSA-N
XLogP2.04
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408060

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide (CID 115993447) is 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide is Nc1cccc(S(=O)(=O)NCCC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide?
The InChIKey is RCULJILDBLXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-11-6-3-7-12(13(11)16(17)18)21(19,20)15-9-8-10-4-1-2-5-10/h3,6-7,10,15H,1-2,4-5,8-9,14H2.
What are the key properties of 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide?
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).