N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide

C22H26F2N2O3S — CID 134046605

IUPACN-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(F)cc3F)c2)C1
InChIInChI=1S/C22H26F2N2O3S/c1-15-9-16(2)13-26(12-15)30(28,29)20-6-4-5-17(10-20)22(27)25(3)14-18-7-8-19(23)11-21(18)24/h4-8,10-11,15-16H,9,12-14H2,1-3H3
InChIKeyJPHIXYYVWDFIMZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.90
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide

N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide (PubChem CID 134046605) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
PubChem CID134046605
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC NameN-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(F)cc3F)c2)C1
InChIInChI=1S/C22H26F2N2O3S/c1-15-9-16(2)13-26(12-15)30(28,29)20-6-4-5-17(10-20)22(27)25(3)14-18-7-8-19(23)11-21(18)24/h4-8,10-11,15-16H,9,12-14H2,1-3H3
InChIKeyJPHIXYYVWDFIMZ-UHFFFAOYSA-N
XLogP3.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide (CID 134046605) is N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(F)cc3F)c2)C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide?
The InChIKey is JPHIXYYVWDFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-15-9-16(2)13-26(12-15)30(28,29)20-6-4-5-17(10-20)22(27)25(3)14-18-7-8-19(23)11-21(18)24/h4-8,10-11,15-16H,9,12-14H2,1-3H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide?
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide has a molecular weight of 436.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide is sourced from PubChem (CID 134046605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).