[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

C21H22ClNO5S — CID 46791995

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1
InChIInChI=1S/C21H22ClNO5S/c1-14-5-6-15(2)17(11-14)20(24)13-28-21(25)18-12-16(7-8-19(18)22)29(26,27)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyNOUCWDVHJQPDIC-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.78
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 46791995) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID46791995
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1
InChIInChI=1S/C21H22ClNO5S/c1-14-5-6-15(2)17(11-14)20(24)13-28-21(25)18-12-16(7-8-19(18)22)29(26,27)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyNOUCWDVHJQPDIC-UHFFFAOYSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808
ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
CID 28634134
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16546311
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2652504

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (CID 46791995) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NOUCWDVHJQPDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-14-5-6-15(2)17(11-14)20(24)13-28-21(25)18-12-16(7-8-19(18)22)29(26,27)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 435.93 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 46791995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).