N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide

C13H15BrF3NO2S — CID 106136131

IUPACN-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(Br)CC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H15BrF3NO2S/c14-9-3-1-8(2-4-9)7-18-21(19,20)13-11(16)5-10(15)6-12(13)17/h5-6,8-9,18H,1-4,7H2
InChIKeyFYLCGLPRYCIRIV-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.34
Rot. Bonds4

About N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide

N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 106136131) has the molecular formula C13H15BrF3NO2S and a molecular weight of 386.23 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID106136131
Molecular FormulaC13H15BrF3NO2S
Molecular Weight386.23 g/mol
Exact Mass385.00
IUPAC NameN-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(Br)CC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H15BrF3NO2S/c14-9-3-1-8(2-4-9)7-18-21(19,20)13-11(16)5-10(15)6-12(13)17/h5-6,8-9,18H,1-4,7H2
InChIKeyFYLCGLPRYCIRIV-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.34
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-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide
CID 106136164
N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide
CID 106136168
2,6-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126597
4-[[(2,6-difluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 132971400
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416
2-bromo-4,6-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 64913911
4-bromo-2,6-dichloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 60727630
N-[(4-bromocyclohexyl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 106136147
N-(cyclopropylmethyl)-2-fluoro-6-hydrazinyl-4-nitrobenzenesulfonamide
CID 60985987
2,4,6-trifluoro-N-propylbenzenesulfonamide
CID 60971458
2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide (CID 106136131) is N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide is O=S(=O)(NCC1CCC(Br)CC1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is FYLCGLPRYCIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2S/c14-9-3-1-8(2-4-9)7-18-21(19,20)13-11(16)5-10(15)6-12(13)17/h5-6,8-9,18H,1-4,7H2.
What are the key properties of N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide?
N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 386.23 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 106136131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).