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

C29H31N3O3S — CID 18559469

IUPAC3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)c2c1
InChIInChI=1S/C29H31N3O3S/c1-4-35-23-13-14-26-25(19-23)29(28(20-30-26)36(33,34)24-10-6-5-7-11-24)32-17-15-31(16-18-32)27-12-8-9-21(2)22(27)3/h5-14,19-20H,4,15-18H2,1-3H3
InChIKeyHBVCOMMFVUSKFI-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.41
Rot. Bonds6

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

3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline (PubChem CID 18559469) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline
PubChem CID18559469
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)c2c1
InChIInChI=1S/C29H31N3O3S/c1-4-35-23-13-14-26-25(19-23)29(28(20-30-26)36(33,34)24-10-6-5-7-11-24)32-17-15-31(16-18-32)27-12-8-9-21(2)22(27)3/h5-14,19-20H,4,15-18H2,1-3H3
InChIKeyHBVCOMMFVUSKFI-UHFFFAOYSA-N
XLogP5.41
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.41
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-ethoxyquinoline?
The IUPAC name of 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline (CID 18559469) is 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline?
The canonical SMILES for 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline is CCOc1ccc2ncc(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-ethoxyquinoline?
The InChIKey is HBVCOMMFVUSKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-4-35-23-13-14-26-25(19-23)29(28(20-30-26)36(33,34)24-10-6-5-7-11-24)32-17-15-31(16-18-32)27-12-8-9-21(2)22(27)3/h5-14,19-20H,4,15-18H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline?
3-(benzenesulfonyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethoxyquinoline has a molecular weight of 501.65 g/mol, XLogP of 5.41, 6 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-ethoxyquinoline is sourced from PubChem (CID 18559469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).