N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide

C12H15BrN2O4S — CID 106441042

IUPACN-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NC2CCCCC2Br)c1
InChIInChI=1S/C12H15BrN2O4S/c13-11-6-1-2-7-12(11)14-20(18,19)10-5-3-4-9(8-10)15(16)17/h3-5,8,11-12,14H,1-2,6-7H2
InChIKeySASFCHGTWJNTEA-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.58
Rot. Bonds4

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

N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide (PubChem CID 106441042) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
PubChem CID106441042
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC NameN-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NC2CCCCC2Br)c1
InChIInChI=1S/C12H15BrN2O4S/c13-11-6-1-2-7-12(11)14-20(18,19)10-5-3-4-9(8-10)15(16)17/h3-5,8,11-12,14H,1-2,6-7H2
InChIKeySASFCHGTWJNTEA-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-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
N-(2-aminocyclopropyl)-3-nitrobenzenesulfonamide
CID 43596907
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
CID 80662439
N-(2-bromocyclopentyl)-3-chlorobenzenesulfonamide
CID 80661956
N-(2-bromocyclopentyl)benzenesulfonamide
CID 18999501
N-(2-bromocyclohexyl)-3,4-dimethylbenzenesulfonamide
CID 114297346
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66241480
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide (CID 106441042) is N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NC2CCCCC2Br)c1.
What is the InChIKey of N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide?
The InChIKey is SASFCHGTWJNTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-11-6-1-2-7-12(11)14-20(18,19)10-5-3-4-9(8-10)15(16)17/h3-5,8,11-12,14H,1-2,6-7H2.
What are the key properties of N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide?
N-(2-bromocyclohexyl)-3-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)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106441042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).