N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide

C20H25N3O3S — CID 113156289

IUPACN-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
SMILESCc1cccc(NC(=O)CN(c2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O3S/c1-16-6-5-7-17(14-16)21-20(24)15-23(27(2,25)26)19-10-8-18(9-11-19)22-12-3-4-13-22/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,21,24)
InChIKeySQAFFNHCFQPWGS-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.00
Rot. Bonds6

About N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide

N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide (PubChem CID 113156289) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
PubChem CID113156289
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
SMILESCc1cccc(NC(=O)CN(c2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O3S/c1-16-6-5-7-17(14-16)21-20(24)15-23(27(2,25)26)19-10-8-18(9-11-19)22-12-3-4-13-22/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,21,24)
InChIKeySQAFFNHCFQPWGS-UHFFFAOYSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.00
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-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
2-(4-iodo-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 1326606
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502302
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 51343143
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510867
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-(3-methylphenyl)acetamide
CID 30257983
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
N-(3-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110649572
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100501567
4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100506301
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide?
The IUPAC name of N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide (CID 113156289) is N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide is Cc1cccc(NC(=O)CN(c2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide?
The InChIKey is SQAFFNHCFQPWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-16-6-5-7-17(14-16)21-20(24)15-23(27(2,25)26)19-10-8-18(9-11-19)22-12-3-4-13-22/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,21,24).
What are the key properties of N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide?
N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide has a molecular weight of 387.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide is sourced from PubChem (CID 113156289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).