3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide

C35H31N3O5S — CID 174667164

IUPAC3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESC=CCS(=O)(=O)c1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccccc3)cc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H31N3O5S/c1-3-21-44(41,42)32-12-8-7-11-30(32)38-34(39)27-15-13-24(14-16-27)23-36-35(40)33-29(25-17-19-28(43-2)20-18-25)22-31(37-33)26-9-5-4-6-10-26/h3-20,22,37H,1,21,23H2,2H3,(H,36,40)(H,38,39)
InChIKeyHFEPZJDKLWMOFQ-UHFFFAOYSA-N
MW605.72 g/mol
LogP6.50
Rot. Bonds11

About 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide

3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 174667164) has the molecular formula C35H31N3O5S and a molecular weight of 605.72 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID174667164
Molecular FormulaC35H31N3O5S
Molecular Weight605.72 g/mol
Exact Mass605.20
IUPAC Name3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESC=CCS(=O)(=O)c1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccccc3)cc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H31N3O5S/c1-3-21-44(41,42)32-12-8-7-11-30(32)38-34(39)27-15-13-24(14-16-27)23-36-35(40)33-29(25-17-19-28(43-2)20-18-25)22-31(37-33)26-9-5-4-6-10-26/h3-20,22,37H,1,21,23H2,2H3,(H,36,40)(H,38,39)
InChIKeyHFEPZJDKLWMOFQ-UHFFFAOYSA-N
XLogP6.50
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 51038885
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 88850560
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide
CID 159271775
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide
CID 159549908
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide
CID 67082776
N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 123238390
N-benzyl-2-[(4-prop-2-enoxybenzoyl)amino]benzamide
CID 4945203
2-[(4-methoxybenzoyl)amino]-N-[[3-(methylsulfamoyl)phenyl]methyl]benzamide
CID 55656448
[3,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 22648579
4-[4-(benzylsulfamoyl)phenyl]-N-(4-methoxyphenyl)benzamide
CID 46385858
N-[(4-methoxyphenyl)methyl]-2-[(3-methylbenzoyl)amino]benzamide
CID 26549729
2-benzamido-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 55576558

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide (CID 174667164) is 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide is C=CCS(=O)(=O)c1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccccc3)cc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HFEPZJDKLWMOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O5S/c1-3-21-44(41,42)32-12-8-7-11-30(32)38-34(39)27-15-13-24(14-16-27)23-36-35(40)33-29(25-17-19-28(43-2)20-18-25)22-31(37-33)26-9-5-4-6-10-26/h3-20,22,37H,1,21,23H2,2H3,(H,36,40)(H,38,39).
What are the key properties of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 605.72 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 174667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).