N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide

C16H24BrNO2S — CID 106135853

IUPACN-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)NCC1CCCC(Br)C1)c1ccccc1
InChIInChI=1S/C16H24BrNO2S/c1-13(15-7-3-2-4-8-15)12-21(19,20)18-11-14-6-5-9-16(17)10-14/h2-4,7-8,13-14,16,18H,5-6,9-12H2,1H3
InChIKeyZIJCGRNLZQUZCH-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.66
Rot. Bonds6

About N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide

N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide (PubChem CID 106135853) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide
PubChem CID106135853
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC NameN-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)NCC1CCCC(Br)C1)c1ccccc1
InChIInChI=1S/C16H24BrNO2S/c1-13(15-7-3-2-4-8-15)12-21(19,20)18-11-14-6-5-9-16(17)10-14/h2-4,7-8,13-14,16,18H,5-6,9-12H2,1H3
InChIKeyZIJCGRNLZQUZCH-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.66
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

2-phenyl-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide
CID 80686709
N-(2-bromocyclopentyl)-2-phenylpropane-1-sulfonamide
CID 80686401
N-(2-cyclopropyl-2-hydroxyethyl)-2-phenylpropane-1-sulfonamide
CID 80685968
N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide
CID 80687836
N-[(3-bromocyclohexyl)methyl]-5-ethylthiophene-2-sulfonamide
CID 106135842
N-(3-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686189
N-(2-amino-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 113282766
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
N-(3-hydroxycyclobutyl)-2-phenylpropane-1-sulfonamide
CID 80685896
N-(6-bromohexyl)-2-phenylpropane-1-sulfonamide
CID 107848755
N-[2-(ethylamino)ethyl]-2-phenylpropane-1-sulfonamide
CID 80686787
N-(3-hydroxybutyl)-2-phenylpropane-1-sulfonamide
CID 80686188

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide (CID 106135853) is N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide is CC(CS(=O)(=O)NCC1CCCC(Br)C1)c1ccccc1.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide?
The InChIKey is ZIJCGRNLZQUZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-13(15-7-3-2-4-8-15)12-21(19,20)18-11-14-6-5-9-16(17)10-14/h2-4,7-8,13-14,16,18H,5-6,9-12H2,1H3.
What are the key properties of N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide?
N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide has a molecular weight of 374.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 106135853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).