N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide

C13H18BrNO2S — CID 134933905

IUPACN-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2Br)cc1
InChIInChI=1S/C13H18BrNO2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h6-9,12-13,15H,2-5H2,1H3/t12-,13+/m1/s1
InChIKeyKQFIHKIRTCZHAZ-OLZOCXBDSA-N
MW332.26 g/mol
LogP2.98
Rot. Bonds3

About N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide

N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 134933905) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
PubChem CID134933905
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2Br)cc1
InChIInChI=1S/C13H18BrNO2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h6-9,12-13,15H,2-5H2,1H3/t12-,13+/m1/s1
InChIKeyKQFIHKIRTCZHAZ-OLZOCXBDSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-(2-bromocyclohexyl)-3,4-dimethylbenzenesulfonamide
CID 114297346
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-(2-bromocyclopentyl)benzenesulfonamide
CID 18999501
N-(2-bromocyclohexyl)-2,5-dimethylbenzenesulfonamide
CID 114297356
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
CID 5247563

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide (CID 134933905) is N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2Br)cc1.
What is the InChIKey of N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is KQFIHKIRTCZHAZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h6-9,12-13,15H,2-5H2,1H3/t12-,13+/m1/s1.
What are the key properties of N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 332.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134933905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).