4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide

C22H26N2O4S — CID 9415015

IUPAC4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H26N2O4S/c1-16-8-9-17(2)20(14-16)21(25)10-11-22(26)23-18-6-5-7-19(15-18)29(27,28)24-12-3-4-13-24/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,23,26)
InChIKeyHTYPMIFJBRBURE-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.69
Rot. Bonds7

About 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide

4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 9415015) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID9415015
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H26N2O4S/c1-16-8-9-17(2)20(14-16)21(25)10-11-22(26)23-18-6-5-7-19(15-18)29(27,28)24-12-3-4-13-24/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,23,26)
InChIKeyHTYPMIFJBRBURE-UHFFFAOYSA-N
XLogP3.69
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(cyclopropylsulfamoyl)phenyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 24646324
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108807471
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 108807479
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926182
4-(5-chlorothiophen-2-yl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 17427305
N-(3-chloro-4-methylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083457
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide
CID 9449724
3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
CID 119911319

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 9415015) is 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide is Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is HTYPMIFJBRBURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-8-9-17(2)20(14-16)21(25)10-11-22(26)23-18-6-5-7-19(15-18)29(27,28)24-12-3-4-13-24/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,23,26).
What are the key properties of 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 414.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 9415015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).