3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one

C12H17ClN2O4S — CID 107405925

IUPAC3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
SMILESCC1(O)CCCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O4S/c1-12(17)3-2-5-15(6-4-12)20(18,19)9-7-10(13)11(16)14-8-9/h7-8,17H,2-6H2,1H3,(H,14,16)
InChIKeyPGVUJRIZXMQULA-UHFFFAOYSA-N
MW320.80 g/mol
LogP0.95
Rot. Bonds2

About 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one

3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one (PubChem CID 107405925) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
PubChem CID107405925
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
SMILESCC1(O)CCCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O4S/c1-12(17)3-2-5-15(6-4-12)20(18,19)9-7-10(13)11(16)14-8-9/h7-8,17H,2-6H2,1H3,(H,14,16)
InChIKeyPGVUJRIZXMQULA-UHFFFAOYSA-N
XLogP0.95
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
The IUPAC name of 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one (CID 107405925) is 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one is CC1(O)CCCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
The InChIKey is PGVUJRIZXMQULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-12(17)3-2-5-15(6-4-12)20(18,19)9-7-10(13)11(16)14-8-9/h7-8,17H,2-6H2,1H3,(H,14,16).
What are the key properties of 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one has a molecular weight of 320.80 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 107405925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).