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

C27H27N3O4S — CID 12006108

IUPAC3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline
SMILESCOc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C27H27N3O4S/c1-33-21-10-8-20(9-11-21)29-14-16-30(17-15-29)27-24-18-22(34-2)12-13-25(24)28-19-26(27)35(31,32)23-6-4-3-5-7-23/h3-13,18-19H,14-17H2,1-2H3
InChIKeyFQXIHYRHMIGVLB-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.41
Rot. Bonds6

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

3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline (PubChem CID 12006108) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline
PubChem CID12006108
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline
SMILESCOc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C27H27N3O4S/c1-33-21-10-8-20(9-11-21)29-14-16-30(17-15-29)27-24-18-22(34-2)12-13-25(24)28-19-26(27)35(31,32)23-6-4-3-5-7-23/h3-13,18-19H,14-17H2,1-2H3
InChIKeyFQXIHYRHMIGVLB-UHFFFAOYSA-N
XLogP4.41
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.41
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-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
The IUPAC name of 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline (CID 12006108) is 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline is COc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
The InChIKey is FQXIHYRHMIGVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-33-21-10-8-20(9-11-21)29-14-16-30(17-15-29)27-24-18-22(34-2)12-13-25(24)28-19-26(27)35(31,32)23-6-4-3-5-7-23/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline?
3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline has a molecular weight of 489.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 12006108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).