N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide

C17H18N2O5S — CID 17436088

IUPACN'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
SMILESCc1cc(C)c(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H18N2O5S/c1-10-6-11(2)16(12(3)7-10)25(21,22)19-18-17(20)13-4-5-14-15(8-13)24-9-23-14/h4-8,19H,9H2,1-3H3,(H,18,20)
InChIKeyUHMOEIRNMMTZKK-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.96
Rot. Bonds4

About N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide

N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide (PubChem CID 17436088) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
PubChem CID17436088
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
SMILESCc1cc(C)c(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H18N2O5S/c1-10-6-11(2)16(12(3)7-10)25(21,22)19-18-17(20)13-4-5-14-15(8-13)24-9-23-14/h4-8,19H,9H2,1-3H3,(H,18,20)
InChIKeyUHMOEIRNMMTZKK-UHFFFAOYSA-N
XLogP1.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-difluorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523745
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
N'-(2,3-dichlorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523762
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
CID 5169970
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338

Frequently Asked Questions

What is the IUPAC name of N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide (CID 17436088) is N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide is Cc1cc(C)c(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is UHMOEIRNMMTZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-10-6-11(2)16(12(3)7-10)25(21,22)19-18-17(20)13-4-5-14-15(8-13)24-9-23-14/h4-8,19H,9H2,1-3H3,(H,18,20).
What are the key properties of N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide?
N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 362.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 17436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).