N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide

C28H29N3O6S — CID 11432621

IUPACN-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide
SMILESCOc1cc(-c2cc(-c3cncc(CNC(C)=O)c3)cn2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H29N3O6S/c1-18-6-8-24(9-7-18)38(33,34)31-17-23(22-10-20(14-29-16-22)15-30-19(2)32)11-25(31)21-12-26(35-3)28(37-5)27(13-21)36-4/h6-14,16-17H,15H2,1-5H3,(H,30,32)
InChIKeyGSNQCZQBXQIFNI-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.42
Rot. Bonds9

About N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide

N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide (PubChem CID 11432621) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide
PubChem CID11432621
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC NameN-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide
SMILESCOc1cc(-c2cc(-c3cncc(CNC(C)=O)c3)cn2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H29N3O6S/c1-18-6-8-24(9-7-18)38(33,34)31-17-23(22-10-20(14-29-16-22)15-30-19(2)32)11-25(31)21-12-26(35-3)28(37-5)27(13-21)36-4/h6-14,16-17H,15H2,1-5H3,(H,30,32)
InChIKeyGSNQCZQBXQIFNI-UHFFFAOYSA-N
XLogP4.42
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide (CID 11432621) is N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide is COc1cc(-c2cc(-c3cncc(CNC(C)=O)c3)cn2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide?
The InChIKey is GSNQCZQBXQIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-18-6-8-24(9-7-18)38(33,34)31-17-23(22-10-20(14-29-16-22)15-30-19(2)32)11-25(31)21-12-26(35-3)28(37-5)27(13-21)36-4/h6-14,16-17H,15H2,1-5H3,(H,30,32).
What are the key properties of N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide?
N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide has a molecular weight of 535.62 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 11432621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).