5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C23H24ClFN2O4S — CID 58488512

IUPAC5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C(C)C(C)O)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN2O4S/c1-13-20(23(29)26-17-6-8-18(9-7-17)32(4,30)31)12-27(14(2)15(3)28)22(13)19-10-5-16(25)11-21(19)24/h5-12,14-15,28H,1-4H3,(H,26,29)
InChIKeyWSRMVIRQHUZSGA-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.85
Rot. Bonds6

About 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 58488512) has the molecular formula C23H24ClFN2O4S and a molecular weight of 478.97 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID58488512
Molecular FormulaC23H24ClFN2O4S
Molecular Weight478.97 g/mol
Exact Mass478.11
IUPAC Name5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C(C)C(C)O)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN2O4S/c1-13-20(23(29)26-17-6-8-18(9-7-17)32(4,30)31)12-27(14(2)15(3)28)22(13)19-10-5-16(25)11-21(19)24/h5-12,14-15,28H,1-4H3,(H,26,29)
InChIKeyWSRMVIRQHUZSGA-UHFFFAOYSA-N
XLogP4.85
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 58488512) is 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C(C)C(C)O)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is WSRMVIRQHUZSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4S/c1-13-20(23(29)26-17-6-8-18(9-7-17)32(4,30)31)12-27(14(2)15(3)28)22(13)19-10-5-16(25)11-21(19)24/h5-12,14-15,28H,1-4H3,(H,26,29).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 478.97 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 58488512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).