N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide

C22H23FN2O6S2 — CID 3865913

IUPACN-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H23FN2O6S2/c1-4-13-32(27,28)25(18-7-10-21(31-3)20(23)14-18)22(26)17-11-12-24(15-17)33(29,30)19-8-5-16(2)6-9-19/h5-12,14-15H,4,13H2,1-3H3
InChIKeyJMFMTPFSMXCCFX-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.57
Rot. Bonds8

About N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide

N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide (PubChem CID 3865913) has the molecular formula C22H23FN2O6S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide
PubChem CID3865913
Molecular FormulaC22H23FN2O6S2
Molecular Weight494.57 g/mol
Exact Mass494.10
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H23FN2O6S2/c1-4-13-32(27,28)25(18-7-10-21(31-3)20(23)14-18)22(26)17-11-12-24(15-17)33(29,30)19-8-5-16(2)6-9-19/h5-12,14-15H,4,13H2,1-3H3
InChIKeyJMFMTPFSMXCCFX-UHFFFAOYSA-N
XLogP3.57
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide (CID 3865913) is N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide is CCCS(=O)(=O)N(C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide?
The InChIKey is JMFMTPFSMXCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S2/c1-4-13-32(27,28)25(18-7-10-21(31-3)20(23)14-18)22(26)17-11-12-24(15-17)33(29,30)19-8-5-16(2)6-9-19/h5-12,14-15H,4,13H2,1-3H3.
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide?
N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 3865913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).