3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline

C28H29N3O3S — CID 18559468

IUPAC3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline
SMILESCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)c2c1
InChIInChI=1S/C28H29N3O3S/c1-20-8-7-11-26(21(20)2)30-14-16-31(17-15-30)28-24-18-22(34-3)12-13-25(24)29-19-27(28)35(32,33)23-9-5-4-6-10-23/h4-13,18-19H,14-17H2,1-3H3
InChIKeyZINKZFBBASNSLY-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.02
Rot. Bonds5

About 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline

3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline (PubChem CID 18559468) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline
PubChem CID18559468
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline
SMILESCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)c2c1
InChIInChI=1S/C28H29N3O3S/c1-20-8-7-11-26(21(20)2)30-14-16-31(17-15-30)28-24-18-22(34-3)12-13-25(24)29-19-27(28)35(32,33)23-9-5-4-6-10-23/h4-13,18-19H,14-17H2,1-3H3
InChIKeyZINKZFBBASNSLY-UHFFFAOYSA-N
XLogP5.02
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline?
The IUPAC name of 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline (CID 18559468) is 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline?
The canonical SMILES for 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline is COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline?
The InChIKey is ZINKZFBBASNSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-20-8-7-11-26(21(20)2)30-14-16-31(17-15-30)28-24-18-22(34-3)12-13-25(24)29-19-27(28)35(32,33)23-9-5-4-6-10-23/h4-13,18-19H,14-17H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline?
3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline has a molecular weight of 487.63 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methoxyquinoline is sourced from PubChem (CID 18559468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).