4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one

C14H16N2O4S — CID 65363814

IUPAC4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2C#CCO)CCCN1
InChIInChI=1S/C14H16N2O4S/c17-10-3-6-12-5-1-2-7-13(12)21(19,20)16-9-4-8-15-14(18)11-16/h1-2,5,7,17H,4,8-11H2,(H,15,18)
InChIKeyFJUHTVMKOSUSHW-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.46
Rot. Bonds2

About 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one

4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one (PubChem CID 65363814) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one
PubChem CID65363814
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2C#CCO)CCCN1
InChIInChI=1S/C14H16N2O4S/c17-10-3-6-12-5-1-2-7-13(12)21(19,20)16-9-4-8-15-14(18)11-16/h1-2,5,7,17H,4,8-11H2,(H,15,18)
InChIKeyFJUHTVMKOSUSHW-UHFFFAOYSA-N
XLogP-0.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844241
5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 65360997
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896508
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896310
2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83016568
4-[(3-amino-2-pyridinyl)sulfonyl]-1,4-diazepan-2-one
CID 103306320
2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106258909
4-cyclohexylsulfonyl-1,4-diazepan-2-one
CID 63822158

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one (CID 65363814) is 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)c2ccccc2C#CCO)CCCN1.
What is the InChIKey of 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one?
The InChIKey is FJUHTVMKOSUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-10-3-6-12-5-1-2-7-13(12)21(19,20)16-9-4-8-15-14(18)11-16/h1-2,5,7,17H,4,8-11H2,(H,15,18).
What are the key properties of 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one?
4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one has a molecular weight of 308.36 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 65363814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).