4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride

C23H28ClN3O2S — CID 10321324

IUPAC4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc3nccc(N4CCCNCC4)c3c2)cc1.Cl
InChIInChI=1S/C23H27N3O2S.ClH/c1-17(2)18-4-6-19(7-5-18)29(27,28)20-8-9-22-21(16-20)23(10-12-25-22)26-14-3-11-24-13-15-26;/h4-10,12,16-17,24H,3,11,13-15H2,1-2H3;1H
InChIKeyAFIIZISMCSMMRZ-UHFFFAOYSA-N
MW446.02 g/mol
LogP4.41
Rot. Bonds4

About 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride

4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride (PubChem CID 10321324) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride
PubChem CID10321324
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc3nccc(N4CCCNCC4)c3c2)cc1.Cl
InChIInChI=1S/C23H27N3O2S.ClH/c1-17(2)18-4-6-19(7-5-18)29(27,28)20-8-9-22-21(16-20)23(10-12-25-22)26-14-3-11-24-13-15-26;/h4-10,12,16-17,24H,3,11,13-15H2,1-2H3;1H
InChIKeyAFIIZISMCSMMRZ-UHFFFAOYSA-N
XLogP4.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride?
The IUPAC name of 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride (CID 10321324) is 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride is CC(C)c1ccc(S(=O)(=O)c2ccc3nccc(N4CCCNCC4)c3c2)cc1.Cl.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride?
The InChIKey is AFIIZISMCSMMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.ClH/c1-17(2)18-4-6-19(7-5-18)29(27,28)20-8-9-22-21(16-20)23(10-12-25-22)26-14-3-11-24-13-15-26;/h4-10,12,16-17,24H,3,11,13-15H2,1-2H3;1H.
What are the key properties of 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride?
4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride has a molecular weight of 446.02 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-6-(4-propan-2-ylphenyl)sulfonylquinoline;hydrochloride is sourced from PubChem (CID 10321324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).