3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide

C16H16N2O3S2 — CID 20969632

IUPAC3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)oc(=S)n3C)cc1
InChIInChI=1S/C16H16N2O3S2/c1-11-3-5-12(6-4-11)10-17-23(19,20)13-7-8-14-15(9-13)21-16(22)18(14)2/h3-9,17H,10H2,1-2H3
InChIKeyHVORQBAFJJTMJC-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.29
Rot. Bonds4

About 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide

3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide (PubChem CID 20969632) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide
PubChem CID20969632
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)oc(=S)n3C)cc1
InChIInChI=1S/C16H16N2O3S2/c1-11-3-5-12(6-4-11)10-17-23(19,20)13-7-8-14-15(9-13)21-16(22)18(14)2/h3-9,17H,10H2,1-2H3
InChIKeyHVORQBAFJJTMJC-UHFFFAOYSA-N
XLogP3.29
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 110786696
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110733980
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
4-methyl-N-[(1-methylindazol-5-yl)methyl]benzenesulfonamide
CID 169029465
N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 55729172
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
N-[(1,2-dimethylindol-5-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110427909
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63730962

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide (CID 20969632) is 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)oc(=S)n3C)cc1.
What is the InChIKey of 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide?
The InChIKey is HVORQBAFJJTMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-11-3-5-12(6-4-11)10-17-23(19,20)13-7-8-14-15(9-13)21-16(22)18(14)2/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide?
3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide has a molecular weight of 348.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 20969632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).