2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene

C38H45F3N2O2S — CID 90751264

IUPAC2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene
SMILESCc1ccccc1.Cc1ccccc1C.Cc1ccccc1C(F)(F)F.Cc1ccccc1CN.Cc1ccccc1S(N)(=O)=O
InChIInChI=1S/C8H7F3.C8H11N.C8H10.C7H9NO2S.C7H8/c1-6-4-2-3-5-7(6)8(9,10)11;1-7-4-2-3-5-8(7)6-9;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)11(8,9)10;1-7-5-3-2-4-6-7/h2-5H,1H3;2-5H,6,9H2,1H3;3-6H,1-2H3;2-5H,1H3,(H2,8,9,10);2-6H,1H3
InChIKeyVWYHBXQWQXBIHA-UHFFFAOYSA-N
MW650.85 g/mol
LogP9.41
Rot. Bonds2

About 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene

2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene (PubChem CID 90751264) has the molecular formula C38H45F3N2O2S and a molecular weight of 650.85 g/mol. Its IUPAC name is 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene.

Molecular Properties

Compound Name2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene
PubChem CID90751264
Molecular FormulaC38H45F3N2O2S
Molecular Weight650.85 g/mol
Exact Mass650.32
IUPAC Name2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene
SMILESCc1ccccc1.Cc1ccccc1C.Cc1ccccc1C(F)(F)F.Cc1ccccc1CN.Cc1ccccc1S(N)(=O)=O
InChIInChI=1S/C8H7F3.C8H11N.C8H10.C7H9NO2S.C7H8/c1-6-4-2-3-5-7(6)8(9,10)11;1-7-4-2-3-5-8(7)6-9;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)11(8,9)10;1-7-5-3-2-4-6-7/h2-5H,1H3;2-5H,6,9H2,1H3;3-6H,1-2H3;2-5H,1H3,(H2,8,9,10);2-6H,1H3
InChIKeyVWYHBXQWQXBIHA-UHFFFAOYSA-N
XLogP9.41
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
The IUPAC name of 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene (CID 90751264) is 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene.
What is the SMILES notation for 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
The canonical SMILES for 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene is Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C(F)(F)F.Cc1ccccc1CN.Cc1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
The InChIKey is VWYHBXQWQXBIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H11N.C8H10.C7H9NO2S.C7H8/c1-6-4-2-3-5-7(6)8(9,10)11;1-7-4-2-3-5-8(7)6-9;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)11(8,9)10;1-7-5-3-2-4-6-7/h2-5H,1H3;2-5H,6,9H2,1H3;3-6H,1-2H3;2-5H,1H3,(H2,8,9,10);2-6H,1H3.
What are the key properties of 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene has a molecular weight of 650.85 g/mol, XLogP of 9.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonamide;(2-methylphenyl)methanamine;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene is sourced from PubChem (CID 90751264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).