N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide

C19H19N3O6S — CID 39347045

IUPACN-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19N3O6S/c23-18(20-14-5-6-16-17(9-14)28-11-27-16)12-1-3-13(4-2-12)21-19(24)22-15-7-8-29(25,26)10-15/h1-6,9,15H,7-8,10-11H2,(H,20,23)(H2,21,22,24)/t15-/m1/s1
InChIKeyYPGUXYNIMWUAHJ-OAHLLOKOSA-N
MW417.44 g/mol
LogP1.98
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide

N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide (PubChem CID 39347045) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
PubChem CID39347045
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19N3O6S/c23-18(20-14-5-6-16-17(9-14)28-11-27-16)12-1-3-13(4-2-12)21-19(24)22-15-7-8-29(25,26)10-15/h1-6,9,15H,7-8,10-11H2,(H,20,23)(H2,21,22,24)/t15-/m1/s1
InChIKeyYPGUXYNIMWUAHJ-OAHLLOKOSA-N
XLogP1.98
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide
CID 4832522
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide (CID 39347045) is N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide is O=C(Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The InChIKey is YPGUXYNIMWUAHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N3O6S/c23-18(20-14-5-6-16-17(9-14)28-11-27-16)12-1-3-13(4-2-12)21-19(24)22-15-7-8-29(25,26)10-15/h1-6,9,15H,7-8,10-11H2,(H,20,23)(H2,21,22,24)/t15-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide has a molecular weight of 417.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide is sourced from PubChem (CID 39347045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).