3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide

C32H38ClN3O4S — CID 123789051

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCCC(CCCC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C32H38ClN3O4S/c1-3-24(25-9-5-4-6-10-25)11-8-14-28(37)19-23-15-17-36(18-16-23)31-30(21-29(22-34-31)41(2,39)40)35-32(38)26-12-7-13-27(33)20-26/h4-7,9-10,12-13,20-24H,3,8,11,14-19H2,1-2H3,(H,35,38)
InChIKeyDUGGIQLICQEEDJ-UHFFFAOYSA-N
MW596.19 g/mol
LogP6.93
Rot. Bonds12

About 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide

3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 123789051) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID123789051
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCCC(CCCC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C32H38ClN3O4S/c1-3-24(25-9-5-4-6-10-25)11-8-14-28(37)19-23-15-17-36(18-16-23)31-30(21-29(22-34-31)41(2,39)40)35-32(38)26-12-7-13-27(33)20-26/h4-7,9-10,12-13,20-24H,3,8,11,14-19H2,1-2H3,(H,35,38)
InChIKeyDUGGIQLICQEEDJ-UHFFFAOYSA-N
XLogP6.93
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide
CID 90342907
1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 58327818
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 67091587
N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 67091588
3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}-N-(4-methanesulfonylbenzyl)benzamide
CID 67091847
N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67322249
3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67322861
3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]benzamide
CID 67323172
N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67323927
3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67340367
3-chloro-N-[2-[4-[2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]benzamide
CID 67341097
N-[2-[4-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67341283

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide (CID 123789051) is 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide is CCC(CCCC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is DUGGIQLICQEEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-3-24(25-9-5-4-6-10-25)11-8-14-28(37)19-23-15-17-36(18-16-23)31-30(21-29(22-34-31)41(2,39)40)35-32(38)26-12-7-13-27(33)20-26/h4-7,9-10,12-13,20-24H,3,8,11,14-19H2,1-2H3,(H,35,38).
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 596.19 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methylsulfonyl-2-[4-(2-oxo-6-phenyloctyl)piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 123789051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).