3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide

C13H19N3O4S — CID 82846072

IUPAC3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC1CCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H19N3O4S/c1-15(9-10-4-2-3-5-10)21(19,20)11-6-7-13(16(17)18)12(14)8-11/h6-8,10H,2-5,9,14H2,1H3
InChIKeyLBLUCFVLEPOVGX-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.99
Rot. Bonds5

About 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide

3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 82846072) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
PubChem CID82846072
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC1CCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H19N3O4S/c1-15(9-10-4-2-3-5-10)21(19,20)11-6-7-13(16(17)18)12(14)8-11/h6-8,10H,2-5,9,14H2,1H3
InChIKeyLBLUCFVLEPOVGX-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
3-amino-N-(cyclobutylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 62860940
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600
4-bromo-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 62067489
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
N-(cyclopentylmethyl)-4-hydrazinyl-N-methylbenzenesulfonamide
CID 55248102
2-amino-N-(cyclobutylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62856614
N-(cyclopentylmethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422155
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
3-bromo-4-chloro-N-(cyclohexylmethyl)-N-methylbenzenesulfonamide
CID 106611161

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide (CID 82846072) is 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide is CN(CC1CCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is LBLUCFVLEPOVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15(9-10-4-2-3-5-10)21(19,20)11-6-7-13(16(17)18)12(14)8-11/h6-8,10H,2-5,9,14H2,1H3.
What are the key properties of 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide?
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82846072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).