4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide

C22H27Cl2N3O3S — CID 25488088

IUPAC4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1Cl
InChIInChI=1S/C22H27Cl2N3O3S/c1-26(2)20(17-8-4-5-9-18(17)23)15-25-22(28)16-10-11-19(24)21(14-16)31(29,30)27-12-6-3-7-13-27/h4-5,8-11,14,20H,3,6-7,12-13,15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyYSTUZEYIXNLTLR-HXUWFJFHSA-N
MW484.45 g/mol
LogP4.20
Rot. Bonds7

About 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 25488088) has the molecular formula C22H27Cl2N3O3S and a molecular weight of 484.45 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID25488088
Molecular FormulaC22H27Cl2N3O3S
Molecular Weight484.45 g/mol
Exact Mass483.12
IUPAC Name4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1Cl
InChIInChI=1S/C22H27Cl2N3O3S/c1-26(2)20(17-8-4-5-9-18(17)23)15-25-22(28)16-10-11-19(24)21(14-16)31(29,30)27-12-6-3-7-13-27/h4-5,8-11,14,20H,3,6-7,12-13,15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyYSTUZEYIXNLTLR-HXUWFJFHSA-N
XLogP4.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (CID 25488088) is 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1Cl.
What is the InChIKey of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is YSTUZEYIXNLTLR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3S/c1-26(2)20(17-8-4-5-9-18(17)23)15-25-22(28)16-10-11-19(24)21(14-16)31(29,30)27-12-6-3-7-13-27/h4-5,8-11,14,20H,3,6-7,12-13,15H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 484.45 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 25488088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).