2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C28H34N4O5S — CID 53279448

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H34N4O5S/c1-21-5-9-24(10-6-21)32(38(34,35)25-13-14-26(36-3)27(19-25)37-4)20-28(33)29-22-7-11-23(12-8-22)31-17-15-30(2)16-18-31/h5-14,19H,15-18,20H2,1-4H3,(H,29,33)
InChIKeyKWEFYMAJFYEPHR-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.60
Rot. Bonds9

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 53279448) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID53279448
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H34N4O5S/c1-21-5-9-24(10-6-21)32(38(34,35)25-13-14-26(36-3)27(19-25)37-4)20-28(33)29-22-7-11-23(12-8-22)31-17-15-30(2)16-18-31/h5-14,19H,15-18,20H2,1-4H3,(H,29,33)
InChIKeyKWEFYMAJFYEPHR-UHFFFAOYSA-N
XLogP3.60
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279235
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502251
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279102
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53280357
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1003162
N-(3,4-dimethoxyphenyl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51343967
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-ethoxyphenyl)acetamide
CID 53280603
2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967444
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519821
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 43894503
N-[(2R)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2260081

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 53279448) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is KWEFYMAJFYEPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-21-5-9-24(10-6-21)32(38(34,35)25-13-14-26(36-3)27(19-25)37-4)20-28(33)29-22-7-11-23(12-8-22)31-17-15-30(2)16-18-31/h5-14,19H,15-18,20H2,1-4H3,(H,29,33).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 538.67 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 53279448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).