S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate

C19H18N2O3S2 — CID 54381782

IUPACS-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-n2cc(C)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18N2O3S2/c1-13-11-19(15-3-9-18(10-4-15)26(20,23)24)21(12-13)16-5-7-17(8-6-16)25-14(2)22/h3-12H,1-2H3,(H2,20,23,24)
InChIKeyVAKSGQZBWNYGQR-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.74
Rot. Bonds4

About S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate

S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate (PubChem CID 54381782) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate
PubChem CID54381782
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC NameS-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-n2cc(C)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18N2O3S2/c1-13-11-19(15-3-9-18(10-4-15)26(20,23)24)21(12-13)16-5-7-17(8-6-16)25-14(2)22/h3-12H,1-2H3,(H2,20,23,24)
InChIKeyVAKSGQZBWNYGQR-UHFFFAOYSA-N
XLogP3.74
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(1-hydroxyethyl)phenyl]-4-methylpyrrol-1-yl]benzenesulfonamide
CID 68645665
4-[2-(2-hydroxyphenyl)-4-methylpyrrol-1-yl]benzenesulfonamide
CID 91455313
4-[1-(4-fluorophenyl)-4-(trifluoromethyl)pyrrol-2-yl]benzenesulfonamide
CID 21221509
4-[4-(difluoromethyl)-1-(4-fluorophenyl)pyrrol-2-yl]benzenesulfonamide
CID 21221505
4-[2-(4-methoxyphenyl)-4-methylpyrrol-1-yl]-N-methylbenzenesulfonamide
CID 140981238
2-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
CID 69435721
4-[4-(difluoromethyl)-2-phenylpyrrol-1-yl]benzenesulfonamide
CID 141086948
4-[2-(4-hydroxyphenyl)pyrrol-1-yl]benzenesulfonamide
CID 21221412
5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894219
bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate
CID 67976021

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate?
The IUPAC name of S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate (CID 54381782) is S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate is CC(=O)Sc1ccc(-n2cc(C)cc2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate?
The InChIKey is VAKSGQZBWNYGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-13-11-19(15-3-9-18(10-4-15)26(20,23)24)21(12-13)16-5-7-17(8-6-16)25-14(2)22/h3-12H,1-2H3,(H2,20,23,24).
What are the key properties of S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate?
S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate has a molecular weight of 386.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-methyl-2-(4-sulfamoylphenyl)pyrrol-1-yl]phenyl] ethanethioate is sourced from PubChem (CID 54381782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).