N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C12H13ClF3NO2S — CID 66004822

IUPACN-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC(Cl)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2S/c13-10-4-8(5-10)7-17-20(18,19)11-3-1-2-9(6-11)12(14,15)16/h1-3,6,8,10,17H,4-5,7H2
InChIKeyYWGSYNKSIFXILT-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.00
Rot. Bonds4

About N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66004822) has the molecular formula C12H13ClF3NO2S and a molecular weight of 327.76 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66004822
Molecular FormulaC12H13ClF3NO2S
Molecular Weight327.76 g/mol
Exact Mass327.03
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC(Cl)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2S/c13-10-4-8(5-10)7-17-20(18,19)11-3-1-2-9(6-11)12(14,15)16/h1-3,6,8,10,17H,4-5,7H2
InChIKeyYWGSYNKSIFXILT-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.00
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-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66005680
N-[(3-chlorocyclopentyl)methyl]-3-fluorobenzenesulfonamide
CID 106135235
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119104068
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 40912181
4-chloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66007398
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 66004822) is N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CC(Cl)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YWGSYNKSIFXILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2S/c13-10-4-8(5-10)7-17-20(18,19)11-3-1-2-9(6-11)12(14,15)16/h1-3,6,8,10,17H,4-5,7H2.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 327.76 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66004822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).