N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide

C19H21N3O4S2 — CID 9107103

IUPACN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H21N3O4S2/c1-26-17-12-14(27-2)8-9-16(17)19(23)21-13-5-3-6-15(11-13)28(24,25)22-18-7-4-10-20-18/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyCGOZAZVBOXFMEJ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.14
Rot. Bonds6

About N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 9107103) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID9107103
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H21N3O4S2/c1-26-17-12-14(27-2)8-9-16(17)19(23)21-13-5-3-6-15(11-13)28(24,25)22-18-7-4-10-20-18/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyCGOZAZVBOXFMEJ-UHFFFAOYSA-N
XLogP3.14
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide (CID 9107103) is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is CGOZAZVBOXFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-26-17-12-14(27-2)8-9-16(17)19(23)21-13-5-3-6-15(11-13)28(24,25)22-18-7-4-10-20-18/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide?
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 9107103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).