2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide

C22H27ClN2O5S — CID 30395314

IUPAC2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC
InChIInChI=1S/C22H27ClN2O5S/c1-15(16-7-10-20(29-2)21(13-16)30-3)24-22(26)18-14-17(8-9-19(18)23)31(27,28)25-11-5-4-6-12-25/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyOQFNNIPJGGCUMV-OAHLLOKOSA-N
MW466.99 g/mol
LogP4.02
Rot. Bonds7

About 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 30395314) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID30395314
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC
InChIInChI=1S/C22H27ClN2O5S/c1-15(16-7-10-20(29-2)21(13-16)30-3)24-22(26)18-14-17(8-9-19(18)23)31(27,28)25-11-5-4-6-12-25/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyOQFNNIPJGGCUMV-OAHLLOKOSA-N
XLogP4.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94026864
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43873697
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide (CID 30395314) is 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide is COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is OQFNNIPJGGCUMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-15(16-7-10-20(29-2)21(13-16)30-3)24-22(26)18-14-17(8-9-19(18)23)31(27,28)25-11-5-4-6-12-25/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 466.99 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 30395314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).