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

C19H21N3O5S — CID 4552932

IUPACN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-26-16-9-8-13(11-17(16)27-2)19(23)21-14-5-3-6-15(12-14)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)
InChIKeyLPEUMMVCODALDA-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.43
Rot. Bonds6

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

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide (PubChem CID 4552932) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide
PubChem CID4552932
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-26-16-9-8-13(11-17(16)27-2)19(23)21-14-5-3-6-15(12-14)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)
InChIKeyLPEUMMVCODALDA-UHFFFAOYSA-N
XLogP2.43
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.43
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]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide (CID 4552932) is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1OC.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide?
The InChIKey is LPEUMMVCODALDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-26-16-9-8-13(11-17(16)27-2)19(23)21-14-5-3-6-15(12-14)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]-3,4-dimethoxybenzamide?
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,4-dimethoxybenzamide has a molecular weight of 403.46 g/mol, XLogP of 2.43, 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4552932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).