4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline

C23H25ClN2O4S — CID 18559569

IUPAC4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline
SMILESCOc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)c2cc1OC
InChIInChI=1S/C23H25ClN2O4S/c1-29-20-13-18-19(14-21(20)30-2)25-15-22(23(18)26-11-5-3-4-6-12-26)31(27,28)17-9-7-16(24)8-10-17/h7-10,13-15H,3-6,11-12H2,1-2H3
InChIKeyZGEYLQDWODDABG-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.12
Rot. Bonds5

About 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline

4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline (PubChem CID 18559569) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline
PubChem CID18559569
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline
SMILESCOc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)c2cc1OC
InChIInChI=1S/C23H25ClN2O4S/c1-29-20-13-18-19(14-21(20)30-2)25-15-22(23(18)26-11-5-3-4-6-12-26)31(27,28)17-9-7-16(24)8-10-17/h7-10,13-15H,3-6,11-12H2,1-2H3
InChIKeyZGEYLQDWODDABG-UHFFFAOYSA-N
XLogP5.12
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline?
The IUPAC name of 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline (CID 18559569) is 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline.
What is the SMILES notation for 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline?
The canonical SMILES for 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline is COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)c2cc1OC.
What is the InChIKey of 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline?
The InChIKey is ZGEYLQDWODDABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-29-20-13-18-19(14-21(20)30-2)25-15-22(23(18)26-11-5-3-4-6-12-26)31(27,28)17-9-7-16(24)8-10-17/h7-10,13-15H,3-6,11-12H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline?
4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline has a molecular weight of 460.98 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline is sourced from PubChem (CID 18559569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).