methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate

C17H17NO5S — CID 53257408

IUPACmethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCO2
InChIInChI=1S/C17H17NO5S/c1-12-3-6-14(7-4-12)24(20,21)18-9-10-23-16-8-5-13(11-15(16)18)17(19)22-2/h3-8,11H,9-10H2,1-2H3
InChIKeyMBCNWYWIPIQFSV-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate

methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 53257408) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID53257408
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namemethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCO2
InChIInChI=1S/C17H17NO5S/c1-12-3-6-14(7-4-12)24(20,21)18-9-10-23-16-8-5-13(11-15(16)18)17(19)22-2/h3-8,11H,9-10H2,1-2H3
InChIKeyMBCNWYWIPIQFSV-UHFFFAOYSA-N
XLogP2.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 53257408) is methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCO2.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is MBCNWYWIPIQFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-3-6-14(7-4-12)24(20,21)18-9-10-23-16-8-5-13(11-15(16)18)17(19)22-2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 53257408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).