methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate

C19H19ClN2O5S — CID 39343393

IUPACmethyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1
InChIInChI=1S/C19H19ClN2O5S/c1-19(2,3)18-21-14-10-12(6-8-15(14)27-18)22-28(24,25)16-9-11(17(23)26-4)5-7-13(16)20/h5-10,22H,1-4H3
InChIKeyLPXZBPDKEFXINA-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.37
Rot. Bonds4

About methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate

methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate (PubChem CID 39343393) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate
PubChem CID39343393
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Namemethyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1
InChIInChI=1S/C19H19ClN2O5S/c1-19(2,3)18-21-14-10-12(6-8-15(14)27-18)22-28(24,25)16-9-11(17(23)26-4)5-7-13(16)20/h5-10,22H,1-4H3
InChIKeyLPXZBPDKEFXINA-UHFFFAOYSA-N
XLogP4.37
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid
CID 60531945
N-[4-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]phenyl]acetamide
CID 39343485
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
2,4-dichloro-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 69227449
methyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 40715475
methyl 4-chloro-3-[[3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 4207135
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
methyl 3-[(2-propan-2-yl-1,3-benzoxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
CID 39343906
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate (CID 39343393) is methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1.
What is the InChIKey of methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate?
The InChIKey is LPXZBPDKEFXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-19(2,3)18-21-14-10-12(6-8-15(14)27-18)22-28(24,25)16-9-11(17(23)26-4)5-7-13(16)20/h5-10,22H,1-4H3.
What are the key properties of methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate?
methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate has a molecular weight of 422.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate is sourced from PubChem (CID 39343393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).