N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide

C20H22N2O5S — CID 13260572

IUPACN-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)CCCCOc2ccc3c(c2)COC(=O)N3)cc1
InChIInChI=1S/C20H22N2O5S/c1-14(23)21-16-4-7-18(8-5-16)28(25)11-3-2-10-26-17-6-9-19-15(12-17)13-27-20(24)22-19/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyFAFCOPYECATMDM-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.67
Rot. Bonds8

About N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide

N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide (PubChem CID 13260572) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
PubChem CID13260572
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)CCCCOc2ccc3c(c2)COC(=O)N3)cc1
InChIInChI=1S/C20H22N2O5S/c1-14(23)21-16-4-7-18(8-5-16)28(25)11-3-2-10-26-17-6-9-19-15(12-17)13-27-20(24)22-19/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyFAFCOPYECATMDM-UHFFFAOYSA-N
XLogP3.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
CID 13260587
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 13138341
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
CID 13260559
6-[4-(3,4-dichlorophenyl)sulfinylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 22901614
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260557
5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084651
6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
CID 88691275
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
N-[4-(2-methoxyethoxy)phenyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 55658148
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide (CID 13260572) is N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)CCCCOc2ccc3c(c2)COC(=O)N3)cc1.
What is the InChIKey of N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
The InChIKey is FAFCOPYECATMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14(23)21-16-4-7-18(8-5-16)28(25)11-3-2-10-26-17-6-9-19-15(12-17)13-27-20(24)22-19/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide has a molecular weight of 402.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide is sourced from PubChem (CID 13260572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).