N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride

C13H19Cl2N3O4S — CID 119986216

IUPACN-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H18ClN3O4S.ClH/c14-11-7-10(17(18)19)5-6-13(11)22(20,21)16-12-4-2-1-3-9(12)8-15;/h5-7,9,12,16H,1-4,8,15H2;1H
InChIKeyFKJGMQKIKHVVSE-UHFFFAOYSA-N
MW384.29 g/mol
LogP2.47
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119986216) has the molecular formula C13H19Cl2N3O4S and a molecular weight of 384.29 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119986216
Molecular FormulaC13H19Cl2N3O4S
Molecular Weight384.29 g/mol
Exact Mass383.05
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H18ClN3O4S.ClH/c14-11-7-10(17(18)19)5-6-13(11)22(20,21)16-12-4-2-1-3-9(12)8-15;/h5-7,9,12,16H,1-4,8,15H2;1H
InChIKeyFKJGMQKIKHVVSE-UHFFFAOYSA-N
XLogP2.47
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride (CID 119986216) is N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride is Cl.NCC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is FKJGMQKIKHVVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S.ClH/c14-11-7-10(17(18)19)5-6-13(11)22(20,21)16-12-4-2-1-3-9(12)8-15;/h5-7,9,12,16H,1-4,8,15H2;1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 384.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119986216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).