(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

C20H23NO5S — CID 7976761

IUPAC(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESCc1ccc(COC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-7-9-16(10-8-15)14-26-20(22)17-4-2-6-19(12-17)27(23,24)21-13-18-5-3-11-25-18/h2,4,6-10,12,18,21H,3,5,11,13-14H2,1H3/t18-/m0/s1
InChIKeyPDRUPTKSTJBNMJ-SFHVURJKSA-N
MW389.47 g/mol
LogP2.81
Rot. Bonds7

About (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (PubChem CID 7976761) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
PubChem CID7976761
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESCc1ccc(COC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-7-9-16(10-8-15)14-26-20(22)17-4-2-6-19(12-17)27(23,24)21-13-18-5-3-11-25-18/h2,4,6-10,12,18,21H,3,5,11,13-14H2,1H3/t18-/m0/s1
InChIKeyPDRUPTKSTJBNMJ-SFHVURJKSA-N
XLogP2.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976955
[2-(cyclopentylamino)-2-oxoethyl] 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976970
[(2S)-1-amino-1-oxopropan-2-yl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976905
[(1R)-1-cyanoethyl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976917
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
N-[(3-methylphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 74632236
N-(5-methyl-2-pyridinyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46651547
N-[(2,4-dimethylphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 75871785
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010
N-tert-butyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063903
N-[2-(4-methoxyphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24538290

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The IUPAC name of (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (CID 7976761) is (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is Cc1ccc(COC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The InChIKey is PDRUPTKSTJBNMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-7-9-16(10-8-15)14-26-20(22)17-4-2-6-19(12-17)27(23,24)21-13-18-5-3-11-25-18/h2,4,6-10,12,18,21H,3,5,11,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate has a molecular weight of 389.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 7976761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).