3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C56H62Cl2N8O9S2 — CID 87355894

IUPAC3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCOc1ccc(CNC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)cc1.Cc1cccc(C)c1NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H31ClN4O5S.C28H31ClN4O4S/c1-38-23-8-6-20(7-9-23)17-30-26(34)14-19-10-12-33(13-11-19)27-25(16-24(18-31-27)39(2,36)37)32-28(35)21-4-3-5-22(29)15-21;1-18-6-4-7-19(2)26(18)32-25(34)14-20-10-12-33(13-11-20)27-24(16-23(17-30-27)38(3,36)37)31-28(35)21-8-5-9-22(29)15-21/h3-9,15-16,18-19H,10-14,17H2,1-2H3,(H,30,34)(H,32,35);4-9,15-17,20H,10-14H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyUVNCUUSLDPEUKG-UHFFFAOYSA-N
MW1126.20 g/mol
LogP9.58
Rot. Bonds16

About 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 87355894) has the molecular formula C56H62Cl2N8O9S2 and a molecular weight of 1126.20 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID87355894
Molecular FormulaC56H62Cl2N8O9S2
Molecular Weight1126.20 g/mol
Exact Mass1124.35
IUPAC Name3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCOc1ccc(CNC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)cc1.Cc1cccc(C)c1NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H31ClN4O5S.C28H31ClN4O4S/c1-38-23-8-6-20(7-9-23)17-30-26(34)14-19-10-12-33(13-11-19)27-25(16-24(18-31-27)39(2,36)37)32-28(35)21-4-3-5-22(29)15-21;1-18-6-4-7-19(2)26(18)32-25(34)14-20-10-12-33(13-11-20)27-24(16-23(17-30-27)38(3,36)37)31-28(35)21-8-5-9-22(29)15-21/h3-9,15-16,18-19H,10-14,17H2,1-2H3,(H,30,34)(H,32,35);4-9,15-17,20H,10-14H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyUVNCUUSLDPEUKG-UHFFFAOYSA-N
XLogP9.58
TPSA226.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.20
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 87355894) is 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is COc1ccc(CNC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)cc1.Cc1cccc(C)c1NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is UVNCUUSLDPEUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5S.C28H31ClN4O4S/c1-38-23-8-6-20(7-9-23)17-30-26(34)14-19-10-12-33(13-11-19)27-25(16-24(18-31-27)39(2,36)37)32-28(35)21-4-3-5-22(29)15-21;1-18-6-4-7-19(2)26(18)32-25(34)14-20-10-12-33(13-11-20)27-24(16-23(17-30-27)38(3,36)37)31-28(35)21-8-5-9-22(29)15-21/h3-9,15-16,18-19H,10-14,17H2,1-2H3,(H,30,34)(H,32,35);4-9,15-17,20H,10-14H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 1126.20 g/mol, XLogP of 9.58, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 87355894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).