4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide

C25H26N4O5S — CID 41038112

IUPAC4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)N(CC(=O)c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C25H26N4O5S/c1-15-5-7-20(8-6-15)29-18(4)24(31)27(25(29)32)14-23(30)22-13-16(2)28(17(22)3)19-9-11-21(12-10-19)35(26,33)34/h5-13,18H,14H2,1-4H3,(H2,26,33,34)/t18-/m0/s1
InChIKeyYGDSJSNSIQFEQA-SFHVURJKSA-N
MW494.57 g/mol
LogP3.09
Rot. Bonds6

About 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide

4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 41038112) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID41038112
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)N(CC(=O)c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C25H26N4O5S/c1-15-5-7-20(8-6-15)29-18(4)24(31)27(25(29)32)14-23(30)22-13-16(2)28(17(22)3)19-9-11-21(12-10-19)35(26,33)34/h5-13,18H,14H2,1-4H3,(H2,26,33,34)/t18-/m0/s1
InChIKeyYGDSJSNSIQFEQA-SFHVURJKSA-N
XLogP3.09
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(4-methylphenyl)-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione
CID 17412039
4-[3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 8004199
trans-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40607794
cis-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 40607792
4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide
CID 166204063
4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 40645844
N-carbamoyl-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3678358
4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 141387886
5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 4883549
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640796
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 42985097

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide (CID 41038112) is 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide is Cc1ccc(N2C(=O)N(CC(=O)c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is YGDSJSNSIQFEQA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-15-5-7-20(8-6-15)29-18(4)24(31)27(25(29)32)14-23(30)22-13-16(2)28(17(22)3)19-9-11-21(12-10-19)35(26,33)34/h5-13,18H,14H2,1-4H3,(H2,26,33,34)/t18-/m0/s1.
What are the key properties of 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide?
4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 494.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 41038112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).