N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

C26H27ClN4O4S — CID 25163401

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C26H27ClN4O4S/c1-29(19-25(32)28-24-13-6-5-12-23(24)27)26(33)20-8-7-11-22(18-20)36(34,35)31-16-14-30(15-17-31)21-9-3-2-4-10-21/h2-13,18H,14-17,19H2,1H3,(H,28,32)
InChIKeyUNNFDVCBAOASHC-UHFFFAOYSA-N
MW527.05 g/mol
LogP3.56
Rot. Bonds7

About N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 25163401) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID25163401
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C26H27ClN4O4S/c1-29(19-25(32)28-24-13-6-5-12-23(24)27)26(33)20-8-7-11-22(18-20)36(34,35)31-16-14-30(15-17-31)21-9-3-2-4-10-21/h2-13,18H,14-17,19H2,1H3,(H,28,32)
InChIKeyUNNFDVCBAOASHC-UHFFFAOYSA-N
XLogP3.56
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 24817993
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24818370
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24980864
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 26560772
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24981969
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[(3-chlorophenyl)sulfamoyl]-N-methylbenzamide
CID 26560928
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17486565
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24687741
methyl 3-[[2-(2-chloroanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 55789119
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 55329281

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 25163401) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is UNNFDVCBAOASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-29(19-25(32)28-24-13-6-5-12-23(24)27)26(33)20-8-7-11-22(18-20)36(34,35)31-16-14-30(15-17-31)21-9-3-2-4-10-21/h2-13,18H,14-17,19H2,1H3,(H,28,32).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 527.05 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 25163401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).