2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide

C13H18N2O3S — CID 46374849

IUPAC2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCCC(C)C)cc2o1
InChIInChI=1S/C13H18N2O3S/c1-9(2)6-7-14-19(16,17)11-4-5-12-13(8-11)18-10(3)15-12/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyOKAGUEURHZLECY-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.46
Rot. Bonds5

About 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide

2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 46374849) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide
PubChem CID46374849
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCCC(C)C)cc2o1
InChIInChI=1S/C13H18N2O3S/c1-9(2)6-7-14-19(16,17)11-4-5-12-13(8-11)18-10(3)15-12/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyOKAGUEURHZLECY-UHFFFAOYSA-N
XLogP2.46
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(3-methylbutyl)-3H-benzimidazole-5-sulfonamide
CID 110760149
2-amino-N-(3-methylbutyl)quinoline-6-sulfonamide
CID 62149054
N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine
CID 116853340
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
2-methyl-N-(2-propan-2-yloxyphenyl)-1,3-benzoxazole-6-sulfonamide
CID 110759877
3-chloro-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzenesulfonamide
CID 110785208
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
N-[2-(2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazole-5-sulfonamide
CID 110760529
3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-ol
CID 116853227
4-bromo-N-(3-methylbutyl)benzenesulfonamide
CID 669771
N,2-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 83537343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide (CID 46374849) is 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)NCCC(C)C)cc2o1.
What is the InChIKey of 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is OKAGUEURHZLECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(2)6-7-14-19(16,17)11-4-5-12-13(8-11)18-10(3)15-12/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide?
2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 282.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 46374849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).