N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide

C13H19N3O4S — CID 63888405

IUPACN-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC1(CN)CCCC1
InChIInChI=1S/C13H19N3O4S/c1-10-5-4-6-11(16(17)18)12(10)21(19,20)15-13(9-14)7-2-3-8-13/h4-6,15H,2-3,7-9,14H2,1H3
InChIKeyQHAWUWHUSYJNPP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.45
Rot. Bonds5

About N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide

N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 63888405) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID63888405
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC1(CN)CCCC1
InChIInChI=1S/C13H19N3O4S/c1-10-5-4-6-11(16(17)18)12(10)21(19,20)15-13(9-14)7-2-3-8-13/h4-6,15H,2-3,7-9,14H2,1H3
InChIKeyQHAWUWHUSYJNPP-UHFFFAOYSA-N
XLogP1.45
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
N-[1-(aminomethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 63889192
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844866
2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
CID 55904016
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-[1-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzenesulfonamide
CID 63888008
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710284
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide (CID 63888405) is N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC1(CN)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is QHAWUWHUSYJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-5-4-6-11(16(17)18)12(10)21(19,20)15-13(9-14)7-2-3-8-13/h4-6,15H,2-3,7-9,14H2,1H3.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide?
N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 63888405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).