2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C27H30ClN3O5S2 — CID 43882746

IUPAC2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3Cl)cc2)c1
InChIInChI=1S/C27H30ClN3O5S2/c1-18-12-14-31(15-13-18)38(35,36)23-10-11-25(28)24(17-23)27(32)29-21-6-8-22(9-7-21)37(33,34)30-26-16-19(2)4-5-20(26)3/h4-11,16-18,30H,12-15H2,1-3H3,(H,29,32)
InChIKeyVQYFOBQVJCHEAA-UHFFFAOYSA-N
MW576.14 g/mol
LogP5.43
Rot. Bonds7

About 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43882746) has the molecular formula C27H30ClN3O5S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID43882746
Molecular FormulaC27H30ClN3O5S2
Molecular Weight576.14 g/mol
Exact Mass575.13
IUPAC Name2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3Cl)cc2)c1
InChIInChI=1S/C27H30ClN3O5S2/c1-18-12-14-31(15-13-18)38(35,36)23-10-11-25(28)24(17-23)27(32)29-21-6-8-22(9-7-21)37(33,34)30-26-16-19(2)4-5-20(26)3/h4-11,16-18,30H,12-15H2,1-3H3,(H,29,32)
InChIKeyVQYFOBQVJCHEAA-UHFFFAOYSA-N
XLogP5.43
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882758
2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 9492798
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43882515
2-chloro-N-(2-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591320
5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882630
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55389012
2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4841214
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387444
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 46772986
2-chloro-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 92684315
2-chloro-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 43909818
4-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 126336444

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 43882746) is 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3Cl)cc2)c1.
What is the InChIKey of 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is VQYFOBQVJCHEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S2/c1-18-12-14-31(15-13-18)38(35,36)23-10-11-25(28)24(17-23)27(32)29-21-6-8-22(9-7-21)37(33,34)30-26-16-19(2)4-5-20(26)3/h4-11,16-18,30H,12-15H2,1-3H3,(H,29,32).
What are the key properties of 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 576.14 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43882746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).