1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

C26H25IN2O5S — CID 142998583

IUPAC1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Oc3ccc(I)cc3)cc2)CC1
InChIInChI=1S/C26H25IN2O5S/c1-18-2-11-25-19(16-18)17-33-26(30)29(25)21-12-14-28(15-13-21)35(31,32)24-9-7-23(8-10-24)34-22-5-3-20(27)4-6-22/h2-11,16,21H,12-15,17H2,1H3
InChIKeyQGVXUMCSASRLRU-UHFFFAOYSA-N
MW604.47 g/mol
LogP5.70
Rot. Bonds5

About 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 142998583) has the molecular formula C26H25IN2O5S and a molecular weight of 604.47 g/mol. Its IUPAC name is 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
PubChem CID142998583
Molecular FormulaC26H25IN2O5S
Molecular Weight604.47 g/mol
Exact Mass604.05
IUPAC Name1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Oc3ccc(I)cc3)cc2)CC1
InChIInChI=1S/C26H25IN2O5S/c1-18-2-11-25-19(16-18)17-33-26(30)29(25)21-12-14-28(15-13-21)35(31,32)24-9-7-23(8-10-24)34-22-5-3-20(27)4-6-22/h2-11,16,21H,12-15,17H2,1H3
InChIKeyQGVXUMCSASRLRU-UHFFFAOYSA-N
XLogP5.70
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one 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

1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
CID 89244972
CID 89244972
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627
1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 162580594
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792849
1-[4-[4-(4-bromophenoxy)phenyl]sulfonylcyclooctyl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998207

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (CID 142998583) is 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Oc3ccc(I)cc3)cc2)CC1.
What is the InChIKey of 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is QGVXUMCSASRLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN2O5S/c1-18-2-11-25-19(16-18)17-33-26(30)29(25)21-12-14-28(15-13-21)35(31,32)24-9-7-23(8-10-24)34-22-5-3-20(27)4-6-22/h2-11,16,21H,12-15,17H2,1H3.
What are the key properties of 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 604.47 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).