3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline

C27H27N3O3S — CID 12006129

IUPAC3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C27H27N3O3S/c1-2-33-22-13-14-25-24(19-22)27(26(20-28-25)34(31,32)23-11-7-4-8-12-23)30-17-15-29(16-18-30)21-9-5-3-6-10-21/h3-14,19-20H,2,15-18H2,1H3
InChIKeyATKOMUBKURPDBT-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.79
Rot. Bonds6

About 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline

3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline (PubChem CID 12006129) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
PubChem CID12006129
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C27H27N3O3S/c1-2-33-22-13-14-25-24(19-22)27(26(20-28-25)34(31,32)23-11-7-4-8-12-23)30-17-15-29(16-18-30)21-9-5-3-6-10-21/h3-14,19-20H,2,15-18H2,1H3
InChIKeyATKOMUBKURPDBT-UHFFFAOYSA-N
XLogP4.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline (CID 12006129) is 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline is CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The InChIKey is ATKOMUBKURPDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-2-33-22-13-14-25-24(19-22)27(26(20-28-25)34(31,32)23-11-7-4-8-12-23)30-17-15-29(16-18-30)21-9-5-3-6-10-21/h3-14,19-20H,2,15-18H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline has a molecular weight of 473.60 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline is sourced from PubChem (CID 12006129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).