1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea

C16H16N2O5S — CID 658927

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-2-5-13(6-3-11)24(20,21)18-16(19)17-9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H2,17,18,19)
InChIKeyAOHPCYBJCBKEAX-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.91
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea (PubChem CID 658927) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea
PubChem CID658927
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-2-5-13(6-3-11)24(20,21)18-16(19)17-9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H2,17,18,19)
InChIKeyAOHPCYBJCBKEAX-UHFFFAOYSA-N
XLogP1.91
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 742896
N-(1,3-benzodioxol-5-ylmethyl)-4-{[(phenylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 3243047
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-Benzo[1,3]dioxol-5-ylmethyl-2,4,6-trimethyl-benzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2530357

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea (CID 658927) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea?
The InChIKey is AOHPCYBJCBKEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-2-5-13(6-3-11)24(20,21)18-16(19)17-9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea has a molecular weight of 348.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 658927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).