3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline

C28H29N3O4S — CID 2138476

IUPAC3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIInChI=1S/C28H29N3O4S/c1-3-35-23-13-14-26-25(19-23)28(27(20-29-26)36(32,33)24-7-5-4-6-8-24)31-17-15-30(16-18-31)21-9-11-22(34-2)12-10-21/h4-14,19-20H,3,15-18H2,1-2H3
InChIKeyPNFMIJKJNPCKGZ-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.80
Rot. Bonds7

About 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline

3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline (PubChem CID 2138476) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline
PubChem CID2138476
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIInChI=1S/C28H29N3O4S/c1-3-35-23-13-14-26-25(19-23)28(27(20-29-26)36(32,33)24-7-5-4-6-8-24)31-17-15-30(16-18-31)21-9-11-22(34-2)12-10-21/h4-14,19-20H,3,15-18H2,1-2H3
InChIKeyPNFMIJKJNPCKGZ-UHFFFAOYSA-N
XLogP4.80
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
The IUPAC name of 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline (CID 2138476) is 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline is CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccc(OC)cc4)CC3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
The InChIKey is PNFMIJKJNPCKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-3-35-23-13-14-26-25(19-23)28(27(20-29-26)36(32,33)24-7-5-4-6-8-24)31-17-15-30(16-18-31)21-9-11-22(34-2)12-10-21/h4-14,19-20H,3,15-18H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline has a molecular weight of 503.62 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 2138476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).