4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide

C27H26N2O6S — CID 11260671

IUPAC4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide
SMILESCOc1cc(-c2cc(-c3ccc(C(N)=O)cc3)cn2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H26N2O6S/c1-17-5-11-22(12-6-17)36(31,32)29-16-21(18-7-9-19(10-8-18)27(28)30)13-23(29)20-14-24(33-2)26(35-4)25(15-20)34-3/h5-16H,1-4H3,(H2,28,30)
InChIKeySTHNYASNPNANSA-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.49
Rot. Bonds8

About 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide

4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide (PubChem CID 11260671) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide
PubChem CID11260671
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide
SMILESCOc1cc(-c2cc(-c3ccc(C(N)=O)cc3)cn2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H26N2O6S/c1-17-5-11-22(12-6-17)36(31,32)29-16-21(18-7-9-19(10-8-18)27(28)30)13-23(29)20-14-24(33-2)26(35-4)25(15-20)34-3/h5-16H,1-4H3,(H2,28,30)
InChIKeySTHNYASNPNANSA-UHFFFAOYSA-N
XLogP4.49
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide (CID 11260671) is 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide is COc1cc(-c2cc(-c3ccc(C(N)=O)cc3)cn2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide?
The InChIKey is STHNYASNPNANSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-17-5-11-22(12-6-17)36(31,32)29-16-21(18-7-9-19(10-8-18)27(28)30)13-23(29)20-14-24(33-2)26(35-4)25(15-20)34-3/h5-16H,1-4H3,(H2,28,30).
What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide?
4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide has a molecular weight of 506.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide is sourced from PubChem (CID 11260671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).