5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide

C16H19ClF2N2O2S2 — CID 86815359

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide
SMILESCc1sc2ccc(Cl)cc2c1S(=O)(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C16H19ClF2N2O2S2/c1-10-16(13-8-11(17)2-3-14(13)24-10)25(22,23)20-12-4-6-21(7-5-12)9-15(18)19/h2-3,8,12,15,20H,4-7,9H2,1H3
InChIKeyOHFGFMRQBARVCN-UHFFFAOYSA-N
MW408.92 g/mol
LogP3.87
Rot. Bonds5

About 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide

5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide (PubChem CID 86815359) has the molecular formula C16H19ClF2N2O2S2 and a molecular weight of 408.92 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide
PubChem CID86815359
Molecular FormulaC16H19ClF2N2O2S2
Molecular Weight408.92 g/mol
Exact Mass408.05
IUPAC Name5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide
SMILESCc1sc2ccc(Cl)cc2c1S(=O)(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C16H19ClF2N2O2S2/c1-10-16(13-8-11(17)2-3-14(13)24-10)25(22,23)20-12-4-6-21(7-5-12)9-15(18)19/h2-3,8,12,15,20H,4-7,9H2,1H3
InChIKeyOHFGFMRQBARVCN-UHFFFAOYSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide (CID 86815359) is 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide is Cc1sc2ccc(Cl)cc2c1S(=O)(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
The InChIKey is OHFGFMRQBARVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2O2S2/c1-10-16(13-8-11(17)2-3-14(13)24-10)25(22,23)20-12-4-6-21(7-5-12)9-15(18)19/h2-3,8,12,15,20H,4-7,9H2,1H3.
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide?
5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide has a molecular weight of 408.92 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 86815359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).