N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide

C12H16ClN3O4S — CID 61037370

IUPACN-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
SMILESNC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O4S/c13-8-5-6-12(11(7-8)16(17)18)21(19,20)15-10-4-2-1-3-9(10)14/h5-7,9-10,15H,1-4,14H2
InChIKeyYQDDXKRBFNOKJU-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.80
Rot. Bonds4

About N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide

N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide (PubChem CID 61037370) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
PubChem CID61037370
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC NameN-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
SMILESNC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O4S/c13-8-5-6-12(11(7-8)16(17)18)21(19,20)15-10-4-2-1-3-9(10)14/h5-7,9-10,15H,1-4,14H2
InChIKeyYQDDXKRBFNOKJU-UHFFFAOYSA-N
XLogP1.80
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.80
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-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-(3-aminocyclobutyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43597678
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614
N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844852
4-chloro-N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228765
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
N-(2-aminocyclopentyl)-4-chloro-2-methoxybenzenesulfonamide
CID 63252482
N-(2-aminocyclopropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43596896
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
4-chloro-2-nitro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 40597380

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide (CID 61037370) is N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide is NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide?
The InChIKey is YQDDXKRBFNOKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c13-8-5-6-12(11(7-8)16(17)18)21(19,20)15-10-4-2-1-3-9(10)14/h5-7,9-10,15H,1-4,14H2.
What are the key properties of N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide?
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide has a molecular weight of 333.80 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61037370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).