methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate

C12H16N2O6S — CID 114465381

IUPACmethyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)NC(=O)OC(C)C)c1
InChIInChI=1S/C12H16N2O6S/c1-8(2)20-12(16)14-21(17,18)13-10-6-4-5-9(7-10)11(15)19-3/h4-8,13H,1-3H3,(H,14,16)
InChIKeyXNEBLTFYRYNSNS-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.26
Rot. Bonds5

About methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate

methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate (PubChem CID 114465381) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate
PubChem CID114465381
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)NC(=O)OC(C)C)c1
InChIInChI=1S/C12H16N2O6S/c1-8(2)20-12(16)14-21(17,18)13-10-6-4-5-9(7-10)11(15)19-3/h4-8,13H,1-3H3,(H,14,16)
InChIKeyXNEBLTFYRYNSNS-UHFFFAOYSA-N
XLogP1.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate
CID 114467292
4-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
CID 114461975
propan-2-yl N-[(3-hydroxy-4-methylphenyl)sulfamoyl]carbamate
CID 114463997
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-[(4-butan-2-ylphenyl)sulfonylamino]benzoate
CID 22774690
methyl 3-(propan-2-ylsulfanylamino)benzoate
CID 142991719
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676
methyl N-[(3-sulfamoylphenyl)sulfamoyl]carbamate
CID 113343903
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate?
The IUPAC name of methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate (CID 114465381) is methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate.
What is the SMILES notation for methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate?
The canonical SMILES for methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate is COC(=O)c1cccc(NS(=O)(=O)NC(=O)OC(C)C)c1.
What is the InChIKey of methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate?
The InChIKey is XNEBLTFYRYNSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8(2)20-12(16)14-21(17,18)13-10-6-4-5-9(7-10)11(15)19-3/h4-8,13H,1-3H3,(H,14,16).
What are the key properties of methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate?
methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate has a molecular weight of 316.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate is sourced from PubChem (CID 114465381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).