2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C26H25Cl2N3O4S — CID 126416060

IUPAC2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H25Cl2N3O4S/c1-18-8-11-20(12-9-18)36(34,35)31(19-10-13-22(27)23(28)16-19)17-25(32)29-24-7-3-2-6-21(24)26(33)30-14-4-5-15-30/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,29,32)
InChIKeyKKEYPVMYSUTEAK-UHFFFAOYSA-N
MW546.48 g/mol
LogP5.37
Rot. Bonds7

About 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 126416060) has the molecular formula C26H25Cl2N3O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID126416060
Molecular FormulaC26H25Cl2N3O4S
Molecular Weight546.48 g/mol
Exact Mass545.09
IUPAC Name2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H25Cl2N3O4S/c1-18-8-11-20(12-9-18)36(34,35)31(19-10-13-22(27)23(28)16-19)17-25(32)29-24-7-3-2-6-21(24)26(33)30-14-4-5-15-30/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,29,32)
InChIKeyKKEYPVMYSUTEAK-UHFFFAOYSA-N
XLogP5.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 126322952
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126029640
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-chloro-2-methylphenyl)acetamide
CID 51344647
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 126319506
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 23795569
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzamide
CID 126032099
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 30276090
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,5-dimethylphenyl)acetamide
CID 2889396
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoic acid
CID 51344434
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126183245
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126413944
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30173015

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 126416060) is 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is KKEYPVMYSUTEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4S/c1-18-8-11-20(12-9-18)36(34,35)31(19-10-13-22(27)23(28)16-19)17-25(32)29-24-7-3-2-6-21(24)26(33)30-14-4-5-15-30/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,29,32).
What are the key properties of 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 546.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 126416060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).