1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid

C12H15F2NO4S2 — CID 167780679

IUPAC1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cscc2C(F)F)CC1
InChIInChI=1S/C12H15F2NO4S2/c1-12(11(16)17)2-4-15(5-3-12)21(18,19)9-7-20-6-8(9)10(13)14/h6-7,10H,2-5H2,1H3,(H,16,17)
InChIKeyQRVOSJVKSGEPRI-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.56
Rot. Bonds4

About 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid

1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid (PubChem CID 167780679) has the molecular formula C12H15F2NO4S2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid
PubChem CID167780679
Molecular FormulaC12H15F2NO4S2
Molecular Weight339.39 g/mol
Exact Mass339.04
IUPAC Name1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cscc2C(F)F)CC1
InChIInChI=1S/C12H15F2NO4S2/c1-12(11(16)17)2-4-15(5-3-12)21(18,19)9-7-20-6-8(9)10(13)14/h6-7,10H,2-5H2,1H3,(H,16,17)
InChIKeyQRVOSJVKSGEPRI-UHFFFAOYSA-N
XLogP2.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid (CID 167780679) is 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2cscc2C(F)F)CC1.
What is the InChIKey of 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid?
The InChIKey is QRVOSJVKSGEPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S2/c1-12(11(16)17)2-4-15(5-3-12)21(18,19)9-7-20-6-8(9)10(13)14/h6-7,10H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid?
1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)thiophen-3-yl]sulfonyl-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 167780679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).