6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline

C23H27N3O5S — CID 16807387

IUPAC6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline
SMILESCOc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCN(C)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-25-9-11-26(12-10-25)23-18-13-20(30-3)21(31-4)14-19(18)24-15-22(23)32(27,28)17-7-5-16(29-2)6-8-17/h5-8,13-15H,9-12H2,1-4H3
InChIKeyHBLKISTXQBJPBH-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.85
Rot. Bonds6

About 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline

6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline (PubChem CID 16807387) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline
PubChem CID16807387
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline
SMILESCOc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCN(C)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-25-9-11-26(12-10-25)23-18-13-20(30-3)21(31-4)14-19(18)24-15-22(23)32(27,28)17-7-5-16(29-2)6-8-17/h5-8,13-15H,9-12H2,1-4H3
InChIKeyHBLKISTXQBJPBH-UHFFFAOYSA-N
XLogP2.85
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline?
The IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline (CID 16807387) is 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline?
The canonical SMILES for 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline is COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCN(C)CC2)cc1.
What is the InChIKey of 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline?
The InChIKey is HBLKISTXQBJPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-25-9-11-26(12-10-25)23-18-13-20(30-3)21(31-4)14-19(18)24-15-22(23)32(27,28)17-7-5-16(29-2)6-8-17/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline?
6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline has a molecular weight of 457.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline is sourced from PubChem (CID 16807387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).