4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide

C23H28N2O4S — CID 108736257

IUPAC4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C23H28N2O4S/c1-17-5-8-20(15-18(17)2)22(26)11-12-23(27)24-16-19-6-9-21(10-7-19)30(28,29)25-13-3-4-14-25/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,27)
InChIKeyGRZXRFBINJBYJP-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.37
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide

4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide (PubChem CID 108736257) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide
PubChem CID108736257
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C23H28N2O4S/c1-17-5-8-20(15-18(17)2)22(26)11-12-23(27)24-16-19-6-9-21(10-7-19)30(28,29)25-13-3-4-14-25/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,27)
InChIKeyGRZXRFBINJBYJP-UHFFFAOYSA-N
XLogP3.37
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
2-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759228
4-ethoxy-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248719
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
4-(3,4-dimethylphenyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 27538895
3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55737130
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
N-[4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)methylamino]butyl]cyclopropanecarboxamide
CID 46483108
N-[3-oxo-3-[(4-piperidin-1-ylsulfonylphenyl)methylamino]propyl]adamantane-1-carboxamide
CID 55381458
1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
CID 38124186
7-amino-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]heptanamide;hydrochloride
CID 119690920

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide (CID 108736257) is 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide is Cc1ccc(C(=O)CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide?
The InChIKey is GRZXRFBINJBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-5-8-20(15-18(17)2)22(26)11-12-23(27)24-16-19-6-9-21(10-7-19)30(28,29)25-13-3-4-14-25/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,27).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide?
4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide has a molecular weight of 428.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 108736257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).