1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one

C24H27ClN2O4S — CID 77278102

IUPAC1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C=C(c2ccc(S(=O)(=O)C3CC3)cc2)c2ccc(Cl)c(OC)n2)C1
InChIInChI=1S/C24H27ClN2O4S/c1-3-23(28)27-13-12-16(15-27)14-20(22-11-10-21(25)24(26-22)31-2)17-4-6-18(7-5-17)32(29,30)19-8-9-19/h4-7,10-11,14,16,19H,3,8-9,12-13,15H2,1-2H3
InChIKeyWZTHSDJFYBEHMP-UHFFFAOYSA-N
MW475.01 g/mol
LogP4.37
Rot. Bonds7

About 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one

1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 77278102) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID77278102
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC Name1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C=C(c2ccc(S(=O)(=O)C3CC3)cc2)c2ccc(Cl)c(OC)n2)C1
InChIInChI=1S/C24H27ClN2O4S/c1-3-23(28)27-13-12-16(15-27)14-20(22-11-10-21(25)24(26-22)31-2)17-4-6-18(7-5-17)32(29,30)19-8-9-19/h4-7,10-11,14,16,19H,3,8-9,12-13,15H2,1-2H3
InChIKeyWZTHSDJFYBEHMP-UHFFFAOYSA-N
XLogP4.37
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
CID 67398853
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67398498
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-(4-propylphenyl)methanone
CID 90591711
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(6-ethoxy-2-pyridinyl)methanone
CID 67168485
6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine
CID 58452814
4-methoxy-N-(1-propanoylpiperidin-4-yl)benzenesulfonamide
CID 110819170
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
(2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591730

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one (CID 77278102) is 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(C=C(c2ccc(S(=O)(=O)C3CC3)cc2)c2ccc(Cl)c(OC)n2)C1.
What is the InChIKey of 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is WZTHSDJFYBEHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-3-23(28)27-13-12-16(15-27)14-20(22-11-10-21(25)24(26-22)31-2)17-4-6-18(7-5-17)32(29,30)19-8-9-19/h4-7,10-11,14,16,19H,3,8-9,12-13,15H2,1-2H3.
What are the key properties of 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 475.01 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 77278102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).