6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

C20H22ClNO4S — CID 13260557

IUPAC6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCCCS(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H22ClNO4S/c1-20(2)17-13-15(7-10-18(17)22-19(23)26-20)25-11-3-4-12-27(24)16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyXCDKQPABVVPTKU-UHFFFAOYSA-N
MW407.92 g/mol
LogP5.10
Rot. Bonds7

About 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 13260557) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID13260557
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCCCS(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H22ClNO4S/c1-20(2)17-13-15(7-10-18(17)22-19(23)26-20)25-11-3-4-12-27(24)16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyXCDKQPABVVPTKU-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 13260557) is 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccc(OCCCCS(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is XCDKQPABVVPTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-20(2)17-13-15(7-10-18(17)22-19(23)26-20)25-11-3-4-12-27(24)16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23).
What are the key properties of 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 407.92 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 13260557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).