N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide

C12H15BrN2O4S — CID 106441050

IUPACN-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCCCC2Br)cc1
InChIInChI=1S/C12H15BrN2O4S/c13-11-3-1-2-4-12(11)14-20(18,19)10-7-5-9(6-8-10)15(16)17/h5-8,11-12,14H,1-4H2
InChIKeyHLEIQJTVQWXICI-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.58
Rot. Bonds4

About N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide

N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide (PubChem CID 106441050) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
PubChem CID106441050
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC NameN-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCCCC2Br)cc1
InChIInChI=1S/C12H15BrN2O4S/c13-11-3-1-2-4-12(11)14-20(18,19)10-7-5-9(6-8-10)15(16)17/h5-8,11-12,14H,1-4H2
InChIKeyHLEIQJTVQWXICI-UHFFFAOYSA-N
XLogP2.58
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.58
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,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
CID 106441042
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-(2-bromocyclopentyl)-4-cyanobenzenesulfonamide
CID 80662442
N-(2-bromocyclopentyl)benzenesulfonamide
CID 18999501
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
CID 80662439
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
N-(2-bromocyclohexyl)-3,4-dimethylbenzenesulfonamide
CID 114297346
1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea
CID 59052887
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide (CID 106441050) is N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCCCC2Br)cc1.
What is the InChIKey of N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide?
The InChIKey is HLEIQJTVQWXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-11-3-1-2-4-12(11)14-20(18,19)10-7-5-9(6-8-10)15(16)17/h5-8,11-12,14H,1-4H2.
What are the key properties of N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide?
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide has a molecular weight of 363.23 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 106441050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).