4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide

C24H17ClN2O5S — CID 69050818

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(S(=O)(=O)c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C24H17ClN2O5S/c25-19-2-1-3-20(12-19)33(29,30)27-13-18(15-4-6-16(7-5-15)24(26)28)10-21(27)17-8-9-22-23(11-17)32-14-31-22/h1-13H,14H2,(H2,26,28)
InChIKeyPDZWCHWYXVKRCA-UHFFFAOYSA-N
MW480.93 g/mol
LogP4.54
Rot. Bonds5

About 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide

4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide (PubChem CID 69050818) has the molecular formula C24H17ClN2O5S and a molecular weight of 480.93 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide
PubChem CID69050818
Molecular FormulaC24H17ClN2O5S
Molecular Weight480.93 g/mol
Exact Mass480.05
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(S(=O)(=O)c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C24H17ClN2O5S/c25-19-2-1-3-20(12-19)33(29,30)27-13-18(15-4-6-16(7-5-15)24(26)28)10-21(27)17-8-9-22-23(11-17)32-14-31-22/h1-13H,14H2,(H2,26,28)
InChIKeyPDZWCHWYXVKRCA-UHFFFAOYSA-N
XLogP4.54
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide
CID 110336883
1-[5-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884558
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924786
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide
CID 10069509
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 15988828
(3-chlorophenyl)sulfonylurea
CID 117060605
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 46856650
methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 66789434
1,3-benzodioxol-5-yl N-(3-chlorophenyl)carbamate
CID 127552969

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide (CID 69050818) is 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide is NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(S(=O)(=O)c3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide?
The InChIKey is PDZWCHWYXVKRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c25-19-2-1-3-20(12-19)33(29,30)27-13-18(15-4-6-16(7-5-15)24(26)28)10-21(27)17-8-9-22-23(11-17)32-14-31-22/h1-13H,14H2,(H2,26,28).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide?
4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide has a molecular weight of 480.93 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]benzamide is sourced from PubChem (CID 69050818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).