(4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone

C24H27N3O4S — CID 1261736

IUPAC(4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone
SMILESCC(C)Oc1cccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)c1
InChIInChI=1S/C24H27N3O4S/c1-17(2)31-19-8-6-7-18(15-19)23-16-21(20-9-4-5-10-22(20)25-23)24(28)26-11-13-27(14-12-26)32(3,29)30/h4-10,15-17H,11-14H2,1-3H3
InChIKeyCRCQCTFPJPBZEO-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.41
Rot. Bonds5

About (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone

(4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone (PubChem CID 1261736) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone
PubChem CID1261736
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone
SMILESCC(C)Oc1cccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)c1
InChIInChI=1S/C24H27N3O4S/c1-17(2)31-19-8-6-7-18(15-19)23-16-21(20-9-4-5-10-22(20)25-23)24(28)26-11-13-27(14-12-26)32(3,29)30/h4-10,15-17H,11-14H2,1-3H3
InChIKeyCRCQCTFPJPBZEO-UHFFFAOYSA-N
XLogP3.41
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone (CID 1261736) is (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone is CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)c1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone?
The InChIKey is CRCQCTFPJPBZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17(2)31-19-8-6-7-18(15-19)23-16-21(20-9-4-5-10-22(20)25-23)24(28)26-11-13-27(14-12-26)32(3,29)30/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone?
(4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone has a molecular weight of 453.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-[2-(3-propan-2-yloxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 1261736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).