(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C19H21NO5S — CID 9106949

IUPAC(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21NO5S/c1-24-18-10-3-2-7-16(18)14-25-19(21)15-8-6-9-17(13-15)26(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3
InChIKeyBWTSCGIBIQZRQW-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.84
Rot. Bonds6

About (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 9106949) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID9106949
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21NO5S/c1-24-18-10-3-2-7-16(18)14-25-19(21)15-8-6-9-17(13-15)26(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3
InChIKeyBWTSCGIBIQZRQW-UHFFFAOYSA-N
XLogP2.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 9106949) is (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is BWTSCGIBIQZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-18-10-3-2-7-16(18)14-25-19(21)15-8-6-9-17(13-15)26(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3.
What are the key properties of (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9106949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).