3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride

C13H16ClNO4S — CID 82916398

IUPAC3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OC1CCCCNC1=O
InChIInChI=1S/C13H16ClNO4S/c1-9-8-10(20(14,17)18)5-6-11(9)19-12-4-2-3-7-15-13(12)16/h5-6,8,12H,2-4,7H2,1H3,(H,15,16)
InChIKeyMISXYHAUOXHXBR-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.97
Rot. Bonds3

About 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride

3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride (PubChem CID 82916398) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
PubChem CID82916398
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OC1CCCCNC1=O
InChIInChI=1S/C13H16ClNO4S/c1-9-8-10(20(14,17)18)5-6-11(9)19-12-4-2-3-7-15-13(12)16/h5-6,8,12H,2-4,7H2,1H3,(H,15,16)
InChIKeyMISXYHAUOXHXBR-UHFFFAOYSA-N
XLogP1.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride (CID 82916398) is 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OC1CCCCNC1=O.
What is the InChIKey of 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The InChIKey is MISXYHAUOXHXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-8-10(20(14,17)18)5-6-11(9)19-12-4-2-3-7-15-13(12)16/h5-6,8,12H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride is sourced from PubChem (CID 82916398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).