1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C21H24F2N2O4S — CID 53117498

IUPAC1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)c1
InChIInChI=1S/C21H24F2N2O4S/c1-21(20(26)24-13-15-5-3-6-17(11-15)29-2)9-4-10-25(14-21)30(27,28)19-8-7-16(22)12-18(19)23/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyDXXCLGACFVBCHZ-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.08
Rot. Bonds6

About 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53117498) has the molecular formula C21H24F2N2O4S and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53117498
Molecular FormulaC21H24F2N2O4S
Molecular Weight438.50 g/mol
Exact Mass438.14
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)c1
InChIInChI=1S/C21H24F2N2O4S/c1-21(20(26)24-13-15-5-3-6-17(11-15)29-2)9-4-10-25(14-21)30(27,28)19-8-7-16(22)12-18(19)23/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyDXXCLGACFVBCHZ-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53117498) is 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is DXXCLGACFVBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4S/c1-21(20(26)24-13-15-5-3-6-17(11-15)29-2)9-4-10-25(14-21)30(27,28)19-8-7-16(22)12-18(19)23/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53117498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).