4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide

C21H19ClN2O3S — CID 24895835

IUPAC4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)C2CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-13-19(21(25)15-2-3-15)12-20(14-4-6-16(22)7-5-14)24(13)17-8-10-18(11-9-17)28(23,26)27/h4-12,15H,2-3H2,1H3,(H2,23,26,27)
InChIKeyNHOFBVBSHPEQHP-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.35
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide (PubChem CID 24895835) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide
PubChem CID24895835
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)C2CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-13-19(21(25)15-2-3-15)12-20(14-4-6-16(22)7-5-14)24(13)17-8-10-18(11-9-17)28(23,26)27/h4-12,15H,2-3H2,1H3,(H2,23,26,27)
InChIKeyNHOFBVBSHPEQHP-UHFFFAOYSA-N
XLogP4.35
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide (CID 24895835) is 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide is Cc1c(C(=O)C2CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is NHOFBVBSHPEQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-19(21(25)15-2-3-15)12-20(14-4-6-16(22)7-5-14)24(13)17-8-10-18(11-9-17)28(23,26)27/h4-12,15H,2-3H2,1H3,(H2,23,26,27).
What are the key properties of 4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 414.91 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)-3-(cyclopropanecarbonyl)-2-methylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 24895835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).