N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide

C12H15ClN2O4S — CID 106441995

IUPACN-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H15ClN2O4S/c13-9-5-1-2-6-10(9)14-20(18,19)12-8-4-3-7-11(12)15(16)17/h3-4,7-10,14H,1-2,5-6H2
InChIKeyMBGARSPQDNMSKP-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.42
Rot. Bonds4

About N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide

N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide (PubChem CID 106441995) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
PubChem CID106441995
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC NameN-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H15ClN2O4S/c13-9-5-1-2-6-10(9)14-20(18,19)12-8-4-3-7-11(12)15(16)17/h3-4,7-10,14H,1-2,5-6H2
InChIKeyMBGARSPQDNMSKP-UHFFFAOYSA-N
XLogP2.42
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441960
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
CID 6547002
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
CID 61037370
N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228764
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide
CID 178194812
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide (CID 106441995) is N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCCC1Cl.
What is the InChIKey of N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide?
The InChIKey is MBGARSPQDNMSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-9-5-1-2-6-10(9)14-20(18,19)12-8-4-3-7-11(12)15(16)17/h3-4,7-10,14H,1-2,5-6H2.
What are the key properties of N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide?
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide has a molecular weight of 318.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 106441995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).