(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

C19H21NO4S — CID 7767619

IUPAC(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-6-2-3-7-17(15)14-24-19(21)16-8-10-18(11-9-16)25(22,23)20-12-4-5-13-20/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyOODLYYKYKWAAPC-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.14
Rot. Bonds5

About (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7767619) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7767619
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-6-2-3-7-17(15)14-24-19(21)16-8-10-18(11-9-16)25(22,23)20-12-4-5-13-20/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyOODLYYKYKWAAPC-UHFFFAOYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4044191
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
furan-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2683146
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
(2-methylphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 7844428
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 7767619) is (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccccc1COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OODLYYKYKWAAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15-6-2-3-7-17(15)14-24-19(21)16-8-10-18(11-9-16)25(22,23)20-12-4-5-13-20/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 359.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7767619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).