4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C20H25NO3S — CID 166782018

IUPAC4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCCCc1cc(S(=O)(=O)N2CCOc3ccccc32)ccc1C(C)C
InChIInChI=1S/C20H25NO3S/c1-4-7-16-14-17(10-11-18(16)15(2)3)25(22,23)21-12-13-24-20-9-6-5-8-19(20)21/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3
InChIKeyLAJYRLRZHYWLLZ-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.35
Rot. Bonds5

About 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 166782018) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID166782018
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCCCc1cc(S(=O)(=O)N2CCOc3ccccc32)ccc1C(C)C
InChIInChI=1S/C20H25NO3S/c1-4-7-16-14-17(10-11-18(16)15(2)3)25(22,23)21-12-13-24-20-9-6-5-8-19(20)21/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3
InChIKeyLAJYRLRZHYWLLZ-UHFFFAOYSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 115328875
5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
CID 71493050
N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865789
4-(furan-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 154757419
6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 16764920
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865792
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
4-methyl-2,3-dihydro-1,4-benzoxazine;propane
CID 143401269
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639268
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223
1-(1,3-benzodioxol-5-ylsulfonyl)-4-propan-2-yl-2,3-dihydroquinoxaline
CID 110669805

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 166782018) is 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is CCCc1cc(S(=O)(=O)N2CCOc3ccccc32)ccc1C(C)C.
What is the InChIKey of 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LAJYRLRZHYWLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-4-7-16-14-17(10-11-18(16)15(2)3)25(22,23)21-12-13-24-20-9-6-5-8-19(20)21/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3.
What are the key properties of 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 359.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166782018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).