methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate

C22H18N2O4S — CID 44521093

IUPACmethyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2c[nH]cc2-c2ccccc2)C=NC=C1c1ccccc1
InChIInChI=1S/C22H18N2O4S/c1-28-21(25)22(15-24-13-19(22)17-10-6-3-7-11-17)29(26,27)20-14-23-12-18(20)16-8-4-2-5-9-16/h2-15,23H,1H3
InChIKeyDHZRWKSJGOFCII-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.49
Rot. Bonds5

About methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate

methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate (PubChem CID 44521093) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate
PubChem CID44521093
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2c[nH]cc2-c2ccccc2)C=NC=C1c1ccccc1
InChIInChI=1S/C22H18N2O4S/c1-28-21(25)22(15-24-13-19(22)17-10-6-3-7-11-17)29(26,27)20-14-23-12-18(20)16-8-4-2-5-9-16/h2-15,23H,1H3
InChIKeyDHZRWKSJGOFCII-UHFFFAOYSA-N
XLogP3.49
TPSA88.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate (CID 44521093) is methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate is COC(=O)C1(S(=O)(=O)c2c[nH]cc2-c2ccccc2)C=NC=C1c1ccccc1.
What is the InChIKey of methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate?
The InChIKey is DHZRWKSJGOFCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-28-21(25)22(15-24-13-19(22)17-10-6-3-7-11-17)29(26,27)20-14-23-12-18(20)16-8-4-2-5-9-16/h2-15,23H,1H3.
What are the key properties of methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate?
methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-3-[(4-phenyl-1H-pyrrol-3-yl)sulfonyl]pyrrole-3-carboxylate is sourced from PubChem (CID 44521093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).