(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

C20H22ClNO5S — CID 55384474

IUPAC(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C)cc1COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C20H22ClNO5S/c1-14-5-8-19(26-2)15(11-14)13-27-20(23)17-12-16(6-7-18(17)21)28(24,25)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyUIODDCCORJZVTB-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.80
Rot. Bonds6

About (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 55384474) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID55384474
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C)cc1COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C20H22ClNO5S/c1-14-5-8-19(26-2)15(11-14)13-27-20(23)17-12-16(6-7-18(17)21)28(24,25)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyUIODDCCORJZVTB-UHFFFAOYSA-N
XLogP3.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3513631
(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7854708
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
(2,4-dichlorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4544563
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (CID 55384474) is (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C)cc1COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is UIODDCCORJZVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-14-5-8-19(26-2)15(11-14)13-27-20(23)17-12-16(6-7-18(17)21)28(24,25)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 423.92 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55384474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).