1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one

C25H29FN2O3S — CID 18590436

IUPAC1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCC3)cc21
InChIInChI=1S/C25H29FN2O3S/c1-4-5-10-28-16-24(32(30,31)23-13-17(2)8-9-18(23)3)25(29)19-14-20(26)22(15-21(19)28)27-11-6-7-12-27/h8-9,13-16H,4-7,10-12H2,1-3H3
InChIKeyDDBPJWHVJFQDGR-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.99
Rot. Bonds6

About 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one

1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one (PubChem CID 18590436) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one.

Molecular Properties

Compound Name1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
PubChem CID18590436
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCC3)cc21
InChIInChI=1S/C25H29FN2O3S/c1-4-5-10-28-16-24(32(30,31)23-13-17(2)8-9-18(23)3)25(29)19-14-20(26)22(15-21(19)28)27-11-6-7-12-27/h8-9,13-16H,4-7,10-12H2,1-3H3
InChIKeyDDBPJWHVJFQDGR-UHFFFAOYSA-N
XLogP4.99
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
The IUPAC name of 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one (CID 18590436) is 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one.
What is the SMILES notation for 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
The canonical SMILES for 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one is CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCCC3)cc21.
What is the InChIKey of 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
The InChIKey is DDBPJWHVJFQDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-4-5-10-28-16-24(32(30,31)23-13-17(2)8-9-18(23)3)25(29)19-14-20(26)22(15-21(19)28)27-11-6-7-12-27/h8-9,13-16H,4-7,10-12H2,1-3H3.
What are the key properties of 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one has a molecular weight of 456.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one is sourced from PubChem (CID 18590436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).