1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea

C19H20N4O6S — CID 40996444

IUPAC1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C19H20N4O6S/c20-30(26,27)15-4-1-12(2-5-15)21-19(25)22-13-9-18(24)23(11-13)14-3-6-16-17(10-14)29-8-7-28-16/h1-6,10,13H,7-9,11H2,(H2,20,26,27)(H2,21,22,25)/t13-/m0/s1
InChIKeyMDHMHJKEVHNDLL-ZDUSSCGKSA-N
MW432.46 g/mol
LogP1.03
Rot. Bonds4

About 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 40996444) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID40996444
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C19H20N4O6S/c20-30(26,27)15-4-1-12(2-5-15)21-19(25)22-13-9-18(24)23(11-13)14-3-6-16-17(10-14)29-8-7-28-16/h1-6,10,13H,7-9,11H2,(H2,20,26,27)(H2,21,22,25)/t13-/m0/s1
InChIKeyMDHMHJKEVHNDLL-ZDUSSCGKSA-N
XLogP1.03
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7244326
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 16819889
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552305
1-(3-chlorophenyl)-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552258
1-(3-bromophenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128706
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 43970603
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 16819963
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 7552241
1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7244323

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea (CID 40996444) is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is MDHMHJKEVHNDLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O6S/c20-30(26,27)15-4-1-12(2-5-15)21-19(25)22-13-9-18(24)23(11-13)14-3-6-16-17(10-14)29-8-7-28-16/h1-6,10,13H,7-9,11H2,(H2,20,26,27)(H2,21,22,25)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 432.46 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 40996444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).