methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate

C20H22N2O5S — CID 90756042

IUPACmethyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate
SMILESCCCN(c1nc2cc(C)ccc2o1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C20H22N2O5S/c1-5-10-22(20-21-17-11-13(2)6-9-18(17)27-20)28(24,25)15-8-7-14(3)16(12-15)19(23)26-4/h6-9,11-12H,5,10H2,1-4H3
InChIKeyUWAXASJAGOMRIL-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.84
Rot. Bonds6

About methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate

methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate (PubChem CID 90756042) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate
PubChem CID90756042
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate
SMILESCCCN(c1nc2cc(C)ccc2o1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C20H22N2O5S/c1-5-10-22(20-21-17-11-13(2)6-9-18(17)27-20)28(24,25)15-8-7-14(3)16(12-15)19(23)26-4/h6-9,11-12H,5,10H2,1-4H3
InChIKeyUWAXASJAGOMRIL-UHFFFAOYSA-N
XLogP3.84
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91162561
5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid
CID 69233539
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
methyl 5-[[(2R)-1-methoxy-1-oxo-2-pyridin-2-ylpropan-2-yl]-methylsulfamoyl]-2-methylbenzoate
CID 97257917
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976853

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate (CID 90756042) is methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate is CCCN(c1nc2cc(C)ccc2o1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate?
The InChIKey is UWAXASJAGOMRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-5-10-22(20-21-17-11-13(2)6-9-18(17)27-20)28(24,25)15-8-7-14(3)16(12-15)19(23)26-4/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate?
methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate has a molecular weight of 402.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate is sourced from PubChem (CID 90756042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).