2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide

C26H28ClN3O3S — CID 100501304

IUPAC2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-19-8-14-23(15-9-19)34(32,33)30(25-7-5-6-24(27)20(25)2)18-26(31)28-21-10-12-22(13-11-21)29-16-3-4-17-29/h5-15H,3-4,16-18H2,1-2H3,(H,28,31)
InChIKeyRLRRNPXKNPZTQP-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.39
Rot. Bonds7

About 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 100501304) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID100501304
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-19-8-14-23(15-9-19)34(32,33)30(25-7-5-6-24(27)20(25)2)18-26(31)28-21-10-12-22(13-11-21)29-16-3-4-17-29/h5-15H,3-4,16-18H2,1-2H3,(H,28,31)
InChIKeyRLRRNPXKNPZTQP-UHFFFAOYSA-N
XLogP5.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894924
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53280357
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30172682
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 51344617
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43880730
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280526
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502510
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51344624
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100500876
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880869
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126030814
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509758

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 100501304) is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is RLRRNPXKNPZTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-19-8-14-23(15-9-19)34(32,33)30(25-7-5-6-24(27)20(25)2)18-26(31)28-21-10-12-22(13-11-21)29-16-3-4-17-29/h5-15H,3-4,16-18H2,1-2H3,(H,28,31).
What are the key properties of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 498.05 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 100501304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).