5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide

C13H19N3O4S — CID 64923648

IUPAC5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])C1C
InChIInChI=1S/C13H19N3O4S/c1-8-3-5-11(9(8)2)15-21(19,20)13-7-10(14)4-6-12(13)16(17)18/h4,6-9,11,15H,3,5,14H2,1-2H3
InChIKeyRWJVTAKKYMCHJP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.89
Rot. Bonds4

About 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide

5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide (PubChem CID 64923648) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
PubChem CID64923648
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])C1C
InChIInChI=1S/C13H19N3O4S/c1-8-3-5-11(9(8)2)15-21(19,20)13-7-10(14)4-6-12(13)16(17)18/h4,6-9,11,15H,3,5,14H2,1-2H3
InChIKeyRWJVTAKKYMCHJP-UHFFFAOYSA-N
XLogP1.89
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide (CID 64923648) is 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide is CC1CCC(NS(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])C1C.
What is the InChIKey of 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
The InChIKey is RWJVTAKKYMCHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-3-5-11(9(8)2)15-21(19,20)13-7-10(14)4-6-12(13)16(17)18/h4,6-9,11,15H,3,5,14H2,1-2H3.
What are the key properties of 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide?
5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 64923648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).