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

C26H25N3O3S — CID 12006098

IUPAC3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C26H25N3O3S/c1-32-21-12-13-24-23(18-21)26(25(19-27-24)33(30,31)22-10-6-3-7-11-22)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2-13,18-19H,14-17H2,1H3
InChIKeyVVUGUCNNBSFPHH-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.40
Rot. Bonds5

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

3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline (PubChem CID 12006098) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline
PubChem CID12006098
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C26H25N3O3S/c1-32-21-12-13-24-23(18-21)26(25(19-27-24)33(30,31)22-10-6-3-7-11-22)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2-13,18-19H,14-17H2,1H3
InChIKeyVVUGUCNNBSFPHH-UHFFFAOYSA-N
XLogP4.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline (CID 12006098) is 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline is COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The InChIKey is VVUGUCNNBSFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-32-21-12-13-24-23(18-21)26(25(19-27-24)33(30,31)22-10-6-3-7-11-22)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2-13,18-19H,14-17H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline?
3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline has a molecular weight of 459.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline is sourced from PubChem (CID 12006098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).