6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride

C26H27ClN4O3S — CID 44532767

IUPAC6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccc3nccc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CC1.Cl
InChIInChI=1S/C26H26N4O3S.ClH/c1-29-15-17-30(18-16-29)34(31,32)23-11-12-25-24(19-23)26(13-14-27-25)28-20-7-9-22(10-8-20)33-21-5-3-2-4-6-21;/h2-14,19H,15-18H2,1H3,(H,27,28);1H
InChIKeyCPLZETXUMYYIHH-UHFFFAOYSA-N
MW511.05 g/mol
LogP5.13
Rot. Bonds6

About 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride

6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride (PubChem CID 44532767) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride
PubChem CID44532767
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccc3nccc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CC1.Cl
InChIInChI=1S/C26H26N4O3S.ClH/c1-29-15-17-30(18-16-29)34(31,32)23-11-12-25-24(19-23)26(13-14-27-25)28-20-7-9-22(10-8-20)33-21-5-3-2-4-6-21;/h2-14,19H,15-18H2,1H3,(H,27,28);1H
InChIKeyCPLZETXUMYYIHH-UHFFFAOYSA-N
XLogP5.13
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride?
The IUPAC name of 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride (CID 44532767) is 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride is CN1CCN(S(=O)(=O)c2ccc3nccc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CC1.Cl.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride?
The InChIKey is CPLZETXUMYYIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S.ClH/c1-29-15-17-30(18-16-29)34(31,32)23-11-12-25-24(19-23)26(13-14-27-25)28-20-7-9-22(10-8-20)33-21-5-3-2-4-6-21;/h2-14,19H,15-18H2,1H3,(H,27,28);1H.
What are the key properties of 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride?
6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride has a molecular weight of 511.05 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)sulfonyl-N-(4-phenoxyphenyl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).