2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

C26H33Cl2N3O3S — CID 129197256

IUPAC2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CC3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)CC2)cc1Cl
InChIInChI=1S/C26H33Cl2N3O3S/c1-29(2)26(32)24-7-6-22(18-25(24)28)30-12-8-19(9-13-30)16-20-10-14-31(15-11-20)35(33,34)23-5-3-4-21(27)17-23/h3-7,17-20H,8-16H2,1-2H3
InChIKeyIGHJHHGGCNHOHJ-UHFFFAOYSA-N
MW538.54 g/mol
LogP5.40
Rot. Bonds6

About 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129197256) has the molecular formula C26H33Cl2N3O3S and a molecular weight of 538.54 g/mol. Its IUPAC name is 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129197256
Molecular FormulaC26H33Cl2N3O3S
Molecular Weight538.54 g/mol
Exact Mass537.16
IUPAC Name2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CC3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)CC2)cc1Cl
InChIInChI=1S/C26H33Cl2N3O3S/c1-29(2)26(32)24-7-6-22(18-25(24)28)30-12-8-19(9-13-30)16-20-10-14-31(15-11-20)35(33,34)23-5-3-4-21(27)17-23/h3-7,17-20H,8-16H2,1-2H3
InChIKeyIGHJHHGGCNHOHJ-UHFFFAOYSA-N
XLogP5.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145910
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 155069717
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028
3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid
CID 166745093
2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069773
2-chloro-4-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129196773
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide
CID 137355166
1-(3-chlorophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959058
4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 155250017

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129197256) is 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is IGHJHHGGCNHOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O3S/c1-29(2)26(32)24-7-6-22(18-25(24)28)30-12-8-19(9-13-30)16-20-10-14-31(15-11-20)35(33,34)23-5-3-4-21(27)17-23/h3-7,17-20H,8-16H2,1-2H3.
What are the key properties of 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 538.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129197256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).