4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one

C11H13IN2O3S — CID 62898004

IUPAC4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(I)cc2)CCCN1
InChIInChI=1S/C11H13IN2O3S/c12-9-2-4-10(5-3-9)18(16,17)14-7-1-6-13-11(15)8-14/h2-5H,1,6-8H2,(H,13,15)
InChIKeyFDACWFKLVYGSPN-UHFFFAOYSA-N
MW380.21 g/mol
LogP0.80
Rot. Bonds2

About 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one

4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one (PubChem CID 62898004) has the molecular formula C11H13IN2O3S and a molecular weight of 380.21 g/mol. Its IUPAC name is 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
PubChem CID62898004
Molecular FormulaC11H13IN2O3S
Molecular Weight380.21 g/mol
Exact Mass379.97
IUPAC Name4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(I)cc2)CCCN1
InChIInChI=1S/C11H13IN2O3S/c12-9-2-4-10(5-3-9)18(16,17)14-7-1-6-13-11(15)8-14/h2-5H,1,6-8H2,(H,13,15)
InChIKeyFDACWFKLVYGSPN-UHFFFAOYSA-N
XLogP0.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 103697549
4-(4-aminophenyl)sulfonylpiperazin-2-one
CID 16783955
4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one
CID 65366121
4-[[6-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one
CID 65363865
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
CID 62898950
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
4-[4-(methylamino)phenyl]sulfonylpiperazin-2-one
CID 43154652
23,28-bis-(4-methylphenyl)sulfonyl-1,4,17,20,23,28-hexazabicyclo[18.5.5]triacontane-3,18-dione
CID 11039990
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265
4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 65366054

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one (CID 62898004) is 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)c2ccc(I)cc2)CCCN1.
What is the InChIKey of 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is FDACWFKLVYGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O3S/c12-9-2-4-10(5-3-9)18(16,17)14-7-1-6-13-11(15)8-14/h2-5H,1,6-8H2,(H,13,15).
What are the key properties of 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one?
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one has a molecular weight of 380.21 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 62898004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).