N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide

C21H24F2N2O4S — CID 26524631

IUPACN-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(F)F)cc3)c2)C1
InChIInChI=1S/C21H24F2N2O4S/c1-14-10-15(2)13-25(12-14)30(27,28)19-5-3-4-16(11-19)20(26)24-17-6-8-18(9-7-17)29-21(22)23/h3-9,11,14-15,21H,10,12-13H2,1-2H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyZSHVPXDUIAQYHW-GJZGRUSLSA-N
MW438.50 g/mol
LogP4.21
Rot. Bonds6

About N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide

N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 26524631) has the molecular formula C21H24F2N2O4S and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
PubChem CID26524631
Molecular FormulaC21H24F2N2O4S
Molecular Weight438.50 g/mol
Exact Mass438.14
IUPAC NameN-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(F)F)cc3)c2)C1
InChIInChI=1S/C21H24F2N2O4S/c1-14-10-15(2)13-25(12-14)30(27,28)19-5-3-4-16(11-19)20(26)24-17-6-8-18(9-7-17)29-21(22)23/h3-9,11,14-15,21H,10,12-13H2,1-2H3,(H,24,26)/t14-,15-/m0/s1
InChIKeyZSHVPXDUIAQYHW-GJZGRUSLSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46797436
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
CID 134059127
3-piperidin-1-ylsulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872671
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55811955
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085984
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
N-(2,3-dimethylphenyl)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2347527
3-(3-methoxypiperidin-1-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872388
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-pyridin-2-ylbenzamide
CID 51194004
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 60533218

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide (CID 26524631) is N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(F)F)cc3)c2)C1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is ZSHVPXDUIAQYHW-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24F2N2O4S/c1-14-10-15(2)13-25(12-14)30(27,28)19-5-3-4-16(11-19)20(26)24-17-6-8-18(9-7-17)29-21(22)23/h3-9,11,14-15,21H,10,12-13H2,1-2H3,(H,24,26)/t14-,15-/m0/s1.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 438.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 26524631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).