4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide

C20H19ClN2O3S — CID 23642319

IUPAC4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyABACVOXFUHDKNZ-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.35
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide (PubChem CID 23642319) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
PubChem CID23642319
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyABACVOXFUHDKNZ-UHFFFAOYSA-N
XLogP4.35
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

N-(Dimethylaminopropyl)-1-[4-(aminosulfonyl)phenyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 52949544
3-[5-(4-Chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162645668
4-[2-(4-Chlorophenyl)-4-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162647918
4-[3-(4-chlorophenyl)-5-propanoyl-1H-pyrrol-2-yl]benzenesulfonamide
CID 162651128
4-[2-Methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162655208
Ethyl 5-(4-Chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)-1H-pyrrole-3-carboxylate
CID 24894221
5-(4-Chlorophenyl)-2-methyl-3-(pyrrolidine-1-carbonyl)-1Hpyrrol-1-yl)benzenesulfonamide
CID 24894344
5-(4-Chlorophenyl)-N-(2hydroxyethyl)-2-methyl-N-propyl-1-(4-sulfamoylphenyl)-1H-pyrrole-3-carboxamide
CID 24894347
4-(3-(4-Chloro-3-methylbenzoyl)-5-(4-chlorophenyl)-2-methyl-1H-pyrrol-1-yl)benzenesulfonamide
CID 24895834
4-(5-(4-Chlorophenyl)-3-(cyclopropanecarbonyl)-2-methyl-1H-pyrrol-1-yl)benzenesulfonamide
CID 24895835
4-[2-(4-Chlorophenyl)-5-methylpyrrol-1-yl]benzenesulfonamide
CID 68484864
4-[5-(4-Chlorophenyl)-2-(2-cyclopropylacetyl)-1,4-dimethylpyrrol-3-yl]benzenesulfonamide
CID 86291491

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide (CID 23642319) is 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide is CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is ABACVOXFUHDKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26).
What are the key properties of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 402.90 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 23642319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).