3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

C20H25NO4S — CID 3563807

IUPAC3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-14-6-11-18-17(12-14)21(19(13-25-18)20(2,3)4)26(22,23)16-9-7-15(24-5)8-10-16/h6-12,19H,13H2,1-5H3
InChIKeyYFGDHYGHKCRBPP-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.01
Rot. Bonds3

About 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine

3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 3563807) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID3563807
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-14-6-11-18-17(12-14)21(19(13-25-18)20(2,3)4)26(22,23)16-9-7-15(24-5)8-10-16/h6-12,19H,13H2,1-5H3
InChIKeyYFGDHYGHKCRBPP-UHFFFAOYSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine (CID 3563807) is 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is COc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YFGDHYGHKCRBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-6-11-18-17(12-14)21(19(13-25-18)20(2,3)4)26(22,23)16-9-7-15(24-5)8-10-16/h6-12,19H,13H2,1-5H3.
What are the key properties of 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine?
3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 375.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 3563807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).