1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine

C12H15ClF3NO2S2 — CID 102750714

IUPAC1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H15ClF3NO2S2/c1-8-7-20-10(6-13)11(8)21(18,19)17-4-2-9(3-5-17)12(14,15)16/h7,9H,2-6H2,1H3
InChIKeyGZNFBBKWTOHNNP-UHFFFAOYSA-N
MW361.84 g/mol
LogP3.76
Rot. Bonds3

About 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine (PubChem CID 102750714) has the molecular formula C12H15ClF3NO2S2 and a molecular weight of 361.84 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine
PubChem CID102750714
Molecular FormulaC12H15ClF3NO2S2
Molecular Weight361.84 g/mol
Exact Mass361.02
IUPAC Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H15ClF3NO2S2/c1-8-7-20-10(6-13)11(8)21(18,19)17-4-2-9(3-5-17)12(14,15)16/h7,9H,2-6H2,1H3
InChIKeyGZNFBBKWTOHNNP-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(Chloromethyl)thiophen-2-yl]sulfonyl-3-(trifluoromethyl)piperidine
CID 65744403
1-[5-(2-Chloroethyl)thiophen-2-yl]sulfonyl-3-(trifluoromethyl)piperidine
CID 65745744
1-[5-(Chloromethyl)-2-methylthiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine
CID 65746509
1-[5-(Chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3-(trifluoromethyl)piperidine
CID 65746894
1-[2-(Chloromethyl)thiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine
CID 65747088
1-[5-(Chloromethyl)thiophen-3-yl]sulfonyl-3-(trifluoromethyl)piperidine
CID 65747280
5-(chloromethyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 65753744
5-(chloromethyl)-4-methyl-N-propyl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 65756109
1-[5-(Chloromethyl)thiophen-2-yl]sulfonyl-4-(trifluoromethyl)piperidine
CID 65756637
1-[5-(2-Chloroethyl)thiophen-2-yl]sulfonyl-4-(trifluoromethyl)piperidine
CID 65757595
5-(chloromethyl)-N,4-dimethyl-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 65758168
1-[5-(Chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine
CID 65758555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine (CID 102750714) is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine is Cc1csc(CCl)c1S(=O)(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine?
The InChIKey is GZNFBBKWTOHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S2/c1-8-7-20-10(6-13)11(8)21(18,19)17-4-2-9(3-5-17)12(14,15)16/h7,9H,2-6H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine?
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine has a molecular weight of 361.84 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 102750714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).