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

C32H46N2O5S — CID 13260587

IUPACN-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
SMILESCCCCCCC1(CCCCCC)OC(=O)Nc2ccc(OCCCCS(=O)c3ccc(NC(C)=O)cc3)cc21
InChIInChI=1S/C32H46N2O5S/c1-4-6-8-10-20-32(21-11-9-7-5-2)29-24-27(16-19-30(29)34-31(36)39-32)38-22-12-13-23-40(37)28-17-14-26(15-18-28)33-25(3)35/h14-19,24H,4-13,20-23H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyLDCWFJIYIZOMRL-UHFFFAOYSA-N
MW570.80 g/mol
LogP8.31
Rot. Bonds18

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

N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide (PubChem CID 13260587) has the molecular formula C32H46N2O5S and a molecular weight of 570.80 g/mol. Its IUPAC name is N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
PubChem CID13260587
Molecular FormulaC32H46N2O5S
Molecular Weight570.80 g/mol
Exact Mass570.31
IUPAC NameN-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
SMILESCCCCCCC1(CCCCCC)OC(=O)Nc2ccc(OCCCCS(=O)c3ccc(NC(C)=O)cc3)cc21
InChIInChI=1S/C32H46N2O5S/c1-4-6-8-10-20-32(21-11-9-7-5-2)29-24-27(16-19-30(29)34-31(36)39-32)38-22-12-13-23-40(37)28-17-14-26(15-18-28)33-25(3)35/h14-19,24H,4-13,20-23H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyLDCWFJIYIZOMRL-UHFFFAOYSA-N
XLogP8.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
CID 13260572
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
CID 13260559
4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one
CID 13260475
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084651
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821
2,4-diethoxy-N-(4-heptoxyphenyl)benzamide
CID 17340675
2,4-diethoxy-N-(4-hexoxyphenyl)benzamide
CID 17340669
N-(4-decoxyphenyl)butanamide
CID 143303175

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide (CID 13260587) is N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide is CCCCCCC1(CCCCCC)OC(=O)Nc2ccc(OCCCCS(=O)c3ccc(NC(C)=O)cc3)cc21.
What is the InChIKey of N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
The InChIKey is LDCWFJIYIZOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O5S/c1-4-6-8-10-20-32(21-11-9-7-5-2)29-24-27(16-19-30(29)34-31(36)39-32)38-22-12-13-23-40(37)28-17-14-26(15-18-28)33-25(3)35/h14-19,24H,4-13,20-23H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide?
N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide has a molecular weight of 570.80 g/mol, XLogP of 8.31, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4,4-dihexyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide is sourced from PubChem (CID 13260587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).