2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride

C14H18ClNO4S — CID 82912754

IUPAC2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OC1CCCCNC1=O
InChIInChI=1S/C14H18ClNO4S/c1-9-8-13(21(15,18)19)10(2)7-12(9)20-11-5-3-4-6-16-14(11)17/h7-8,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyITLCRLXVYQDNRJ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.28
Rot. Bonds3

About 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride

2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride (PubChem CID 82912754) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
PubChem CID82912754
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OC1CCCCNC1=O
InChIInChI=1S/C14H18ClNO4S/c1-9-8-13(21(15,18)19)10(2)7-12(9)20-11-5-3-4-6-16-14(11)17/h7-8,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyITLCRLXVYQDNRJ-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The IUPAC name of 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride (CID 82912754) is 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride.
What is the SMILES notation for 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The canonical SMILES for 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C)cc1OC1CCCCNC1=O.
What is the InChIKey of 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The InChIKey is ITLCRLXVYQDNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-8-13(21(15,18)19)10(2)7-12(9)20-11-5-3-4-6-16-14(11)17/h7-8,11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride is sourced from PubChem (CID 82912754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).