(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C20H23NO5S — CID 42980000

IUPAC(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2cccc(C)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23NO5S/c1-15-6-5-7-16(12-15)14-26-20(22)17-8-9-18(25-2)19(13-17)27(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyHJBPBONLMWIOHR-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.15
Rot. Bonds6

About (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 42980000) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID42980000
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2cccc(C)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23NO5S/c1-15-6-5-7-16(12-15)14-26-20(22)17-8-9-18(25-2)19(13-17)27(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyHJBPBONLMWIOHR-UHFFFAOYSA-N
XLogP3.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2594840
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 24533466

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 42980000) is (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCc2cccc(C)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HJBPBONLMWIOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-6-5-7-16(12-15)14-26-20(22)17-8-9-18(25-2)19(13-17)27(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3.
What are the key properties of (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42980000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).