1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C29H30N2O5S — CID 59807960

IUPAC1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1ccccc1-c1c(C)c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn1CC(O)COc1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-20-9-7-8-12-26(20)28-21(2)27(29(33)30-22-13-15-25(16-14-22)37(3,34)35)18-31(28)17-23(32)19-36-24-10-5-4-6-11-24/h4-16,18,23,32H,17,19H2,1-3H3,(H,30,33)
InChIKeyHVEDXUMYJXRCCA-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.87
Rot. Bonds9

About 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 59807960) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID59807960
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1ccccc1-c1c(C)c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn1CC(O)COc1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-20-9-7-8-12-26(20)28-21(2)27(29(33)30-22-13-15-25(16-14-22)37(3,34)35)18-31(28)17-23(32)19-36-24-10-5-4-6-11-24/h4-16,18,23,32H,17,19H2,1-3H3,(H,30,33)
InChIKeyHVEDXUMYJXRCCA-UHFFFAOYSA-N
XLogP4.87
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrole-3-carboxamide
CID 59807932
5-(2-methoxyphenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
CID 59808179
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198
5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 142762448
5-(2,6-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 59807710
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
3-ethoxy-N-(4-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 18093536
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 59807960) is 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1ccccc1-c1c(C)c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn1CC(O)COc1ccccc1.
What is the InChIKey of 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is HVEDXUMYJXRCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-20-9-7-8-12-26(20)28-21(2)27(29(33)30-22-13-15-25(16-14-22)37(3,34)35)18-31(28)17-23(32)19-36-24-10-5-4-6-11-24/h4-16,18,23,32H,17,19H2,1-3H3,(H,30,33).
What are the key properties of 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 59807960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).