N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide

C13H17BrN2O4S — CID 106441017

IUPACN-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCCCC1Br
InChIInChI=1S/C13H17BrN2O4S/c1-9-12(16(17)18)7-4-8-13(9)21(19,20)15-11-6-3-2-5-10(11)14/h4,7-8,10-11,15H,2-3,5-6H2,1H3
InChIKeyIOXNJKJYIXWOSU-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.89
Rot. Bonds4

About N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide

N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 106441017) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID106441017
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC NameN-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCCCC1Br
InChIInChI=1S/C13H17BrN2O4S/c1-9-12(16(17)18)7-4-8-13(9)21(19,20)15-11-6-3-2-5-10(11)14/h4,7-8,10-11,15H,2-3,5-6H2,1H3
InChIKeyIOXNJKJYIXWOSU-UHFFFAOYSA-N
XLogP2.89
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.89
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-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
CID 80662439
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
CID 106441042
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide (CID 106441017) is N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCCCC1Br.
What is the InChIKey of N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is IOXNJKJYIXWOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-9-12(16(17)18)7-4-8-13(9)21(19,20)15-11-6-3-2-5-10(11)14/h4,7-8,10-11,15H,2-3,5-6H2,1H3.
What are the key properties of N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide?
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 377.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106441017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).