[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone

C31H28N2O6S — CID 118589573

IUPAC[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(OCc2ccccc2)ccc1C(=O)c1c(-n2cccc2CO)ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H28N2O6S/c1-22-10-13-26(14-11-22)40(36,37)33-18-16-28(32-17-6-9-24(32)20-34)30(33)31(35)27-15-12-25(19-29(27)38-2)39-21-23-7-4-3-5-8-23/h3-19,34H,20-21H2,1-2H3
InChIKeyCSBJSAAHDSCREQ-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.14
Rot. Bonds10

About [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone

[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone (PubChem CID 118589573) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone
PubChem CID118589573
Molecular FormulaC31H28N2O6S
Molecular Weight556.64 g/mol
Exact Mass556.17
IUPAC Name[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(OCc2ccccc2)ccc1C(=O)c1c(-n2cccc2CO)ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H28N2O6S/c1-22-10-13-26(14-11-22)40(36,37)33-18-16-28(32-17-6-9-24(32)20-34)30(33)31(35)27-15-12-25(19-29(27)38-2)39-21-23-7-4-3-5-8-23/h3-19,34H,20-21H2,1-2H3
InChIKeyCSBJSAAHDSCREQ-UHFFFAOYSA-N
XLogP5.14
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dimethylphenyl)-[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methanone
CID 126609299
1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde
CID 118596099
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
CID 86630516
2,4-dimethoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 54790493
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
CID 19106206
2-methoxy-N-(4-phenylmethoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590899
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone?
The IUPAC name of [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone (CID 118589573) is [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone?
The canonical SMILES for [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone is COc1cc(OCc2ccccc2)ccc1C(=O)c1c(-n2cccc2CO)ccn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone?
The InChIKey is CSBJSAAHDSCREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-22-10-13-26(14-11-22)40(36,37)33-18-16-28(32-17-6-9-24(32)20-34)30(33)31(35)27-15-12-25(19-29(27)38-2)39-21-23-7-4-3-5-8-23/h3-19,34H,20-21H2,1-2H3.
What are the key properties of [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone?
[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone has a molecular weight of 556.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-(2-methoxy-4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 118589573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).