1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide

C23H30ClN3O6S2 — CID 133163529

IUPAC1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1Cl
InChIInChI=1S/C23H30ClN3O6S2/c1-5-33-22-11-10-18(13-20(22)24)35(31,32)27-12-6-7-17(15-27)23(28)25-21-14-19(9-8-16(21)2)34(29,30)26(3)4/h8-11,13-14,17H,5-7,12,15H2,1-4H3,(H,25,28)
InChIKeyKMSBMYQDJIJZFB-UHFFFAOYSA-N
MW544.10 g/mol
LogP3.34
Rot. Bonds8

About 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide

1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide (PubChem CID 133163529) has the molecular formula C23H30ClN3O6S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide
PubChem CID133163529
Molecular FormulaC23H30ClN3O6S2
Molecular Weight544.10 g/mol
Exact Mass543.13
IUPAC Name1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1Cl
InChIInChI=1S/C23H30ClN3O6S2/c1-5-33-22-11-10-18(13-20(22)24)35(31,32)27-12-6-7-17(15-27)23(28)25-21-14-19(9-8-16(21)2)34(29,30)26(3)4/h8-11,13-14,17H,5-7,12,15H2,1-4H3,(H,25,28)
InChIKeyKMSBMYQDJIJZFB-UHFFFAOYSA-N
XLogP3.34
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133159453
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 6495112
(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550625
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 126397672
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 133159808
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 93480682
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 2243365
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1456841
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide
CID 100778503
1-(4-chlorophenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-4-carboxamide
CID 100798905
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 99967868
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 6495109

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide (CID 133163529) is 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide?
The InChIKey is KMSBMYQDJIJZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O6S2/c1-5-33-22-11-10-18(13-20(22)24)35(31,32)27-12-6-7-17(15-27)23(28)25-21-14-19(9-8-16(21)2)34(29,30)26(3)4/h8-11,13-14,17H,5-7,12,15H2,1-4H3,(H,25,28).
What are the key properties of 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide?
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide has a molecular weight of 544.10 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide is sourced from PubChem (CID 133163529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).