4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C14H20N2O4S — CID 6096581

IUPAC4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCO)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-12-2-4-13(5-3-12)21(19,20)16-7-6-14(18)15(8-9-16)10-11-17/h2-5,17H,6-11H2,1H3
InChIKeyYIOONCIWAAEJIA-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.21
Rot. Bonds4

About 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096581) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096581
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCO)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-12-2-4-13(5-3-12)21(19,20)16-7-6-14(18)15(8-9-16)10-11-17/h2-5,17H,6-11H2,1H3
InChIKeyYIOONCIWAAEJIA-UHFFFAOYSA-N
XLogP0.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096581) is 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCO)CC2)cc1.
What is the InChIKey of 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is YIOONCIWAAEJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-12-2-4-13(5-3-12)21(19,20)16-7-6-14(18)15(8-9-16)10-11-17/h2-5,17H,6-11H2,1H3.
What are the key properties of 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 312.39 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).