N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide

C13H19N3O5S — CID 119980674

IUPACN-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1(CN)CCCC1
InChIInChI=1S/C13H19N3O5S/c1-21-11-8-10(16(17)18)4-5-12(11)22(19,20)15-13(9-14)6-2-3-7-13/h4-5,8,15H,2-3,6-7,9,14H2,1H3
InChIKeyVXEYZZADKWJDAA-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.15
Rot. Bonds6

About N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide

N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide (PubChem CID 119980674) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide
PubChem CID119980674
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1(CN)CCCC1
InChIInChI=1S/C13H19N3O5S/c1-21-11-8-10(16(17)18)4-5-12(11)22(19,20)15-13(9-14)6-2-3-7-13/h4-5,8,15H,2-3,6-7,9,14H2,1H3
InChIKeyVXEYZZADKWJDAA-UHFFFAOYSA-N
XLogP1.15
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(aminomethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 63889192
N-[1-(aminomethyl)cyclopentyl]-2-ethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119981059
N-[1-(aminomethyl)cyclopentyl]-4-cyano-2-methoxybenzenesulfonamide;hydrochloride
CID 120875141
N-[1-(aminomethyl)cyclopentyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 119980805
N-[1-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzenesulfonamide
CID 63888008
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43597874
N-[1-(aminomethyl)cyclopentyl]-2,4,6-trimethoxybenzenesulfonamide
CID 120875153
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
4-(aminomethyl)-2-methoxy-N-(1-methylcyclopentyl)benzenesulfonamide
CID 102704641
N-[1-(aminomethyl)cycloheptyl]-3,4-dimethylbenzenesulfonamide
CID 28941372
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide (CID 119980674) is N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1(CN)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is VXEYZZADKWJDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-21-11-8-10(16(17)18)4-5-12(11)22(19,20)15-13(9-14)6-2-3-7-13/h4-5,8,15H,2-3,6-7,9,14H2,1H3.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide?
N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 329.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119980674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).