2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide

C27H30ClN3O5S2 — CID 4841214

IUPAC2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2C)c(C)c1
InChIInChI=1S/C27H30ClN3O5S2/c1-18-7-12-25(20(3)15-18)30-37(33,34)26-16-21(9-8-19(26)2)29-27(32)23-17-22(10-11-24(23)28)38(35,36)31-13-5-4-6-14-31/h7-12,15-17,30H,4-6,13-14H2,1-3H3,(H,29,32)
InChIKeyLQQBLGRUDUQXPA-UHFFFAOYSA-N
MW576.14 g/mol
LogP5.49
Rot. Bonds7

About 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 4841214) has the molecular formula C27H30ClN3O5S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID4841214
Molecular FormulaC27H30ClN3O5S2
Molecular Weight576.14 g/mol
Exact Mass575.13
IUPAC Name2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2C)c(C)c1
InChIInChI=1S/C27H30ClN3O5S2/c1-18-7-12-25(20(3)15-18)30-37(33,34)26-16-21(9-8-19(26)2)29-27(32)23-17-22(10-11-24(23)28)38(35,36)31-13-5-4-6-14-31/h7-12,15-17,30H,4-6,13-14H2,1-3H3,(H,29,32)
InChIKeyLQQBLGRUDUQXPA-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882630
5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide
CID 53281830
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43882515
2-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882746
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
5-bromo-2-chloro-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 100536288
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
2,5-dimethyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 56921836
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
CID 26931358
N-(3,4-dichlorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415286
N-(2,4-dimethylphenyl)-2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43853676
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3982967

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide (CID 4841214) is 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide is Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2C)c(C)c1.
What is the InChIKey of 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LQQBLGRUDUQXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S2/c1-18-7-12-25(20(3)15-18)30-37(33,34)26-16-21(9-8-19(26)2)29-27(32)23-17-22(10-11-24(23)28)38(35,36)31-13-5-4-6-14-31/h7-12,15-17,30H,4-6,13-14H2,1-3H3,(H,29,32).
What are the key properties of 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 576.14 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4841214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).