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

C27H30N4O5S — CID 24980864

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H30N4O5S/c1-29(20-26(32)28-22-11-13-24(36-2)14-12-22)27(33)21-7-6-10-25(19-21)37(34,35)31-17-15-30(16-18-31)23-8-4-3-5-9-23/h3-14,19H,15-18,20H2,1-2H3,(H,28,32)
InChIKeySMYRPPQAUNGUMG-UHFFFAOYSA-N
MW522.63 g/mol
LogP2.92
Rot. Bonds8

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

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24980864) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24980864
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C27H30N4O5S/c1-29(20-26(32)28-22-11-13-24(36-2)14-12-22)27(33)21-7-6-10-25(19-21)37(34,35)31-17-15-30(16-18-31)23-8-4-3-5-9-23/h3-14,19H,15-18,20H2,1-2H3,(H,28,32)
InChIKeySMYRPPQAUNGUMG-UHFFFAOYSA-N
XLogP2.92
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24818370
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25163401
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24687741
3-(diethylsulfamoyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 27793329
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 24817993
3-(diethylsulfamoyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 55328562
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24981969
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
N-(2-anilino-2-oxoethyl)-N-methyl-3-(methylsulfamoyl)benzamide
CID 46415026
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55463120

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 24980864) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is SMYRPPQAUNGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-29(20-26(32)28-22-11-13-24(36-2)14-12-22)27(33)21-7-6-10-25(19-21)37(34,35)31-17-15-30(16-18-31)23-8-4-3-5-9-23/h3-14,19H,15-18,20H2,1-2H3,(H,28,32).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 522.63 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24980864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).