cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate

C13H18N2O4S — CID 65379621

IUPACcyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate
SMILESCN(C)c1ccc(C(=O)OCC2CC2)cc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-15(2)11-6-5-10(7-12(11)20(14,17)18)13(16)19-8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H2,14,17,18)
InChIKeyULBZKTHQEVDMRA-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.97
Rot. Bonds5

About cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate

cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate (PubChem CID 65379621) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate
PubChem CID65379621
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namecyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate
SMILESCN(C)c1ccc(C(=O)OCC2CC2)cc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-15(2)11-6-5-10(7-12(11)20(14,17)18)13(16)19-8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H2,14,17,18)
InChIKeyULBZKTHQEVDMRA-UHFFFAOYSA-N
XLogP0.97
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037
oxolan-3-ylmethyl 4-ethyl-3-sulfamoylbenzoate
CID 65380082
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
CID 65459983
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
4-(dimethylamino)-N-(1-methoxypropan-2-yl)-3-sulfamoylbenzamide
CID 65375926
2-cyclopropylethyl 4-ethoxy-3-sulfamoylbenzoate
CID 106207062
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate
CID 65375300

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate?
The IUPAC name of cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate (CID 65379621) is cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate.
What is the SMILES notation for cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate?
The canonical SMILES for cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate is CN(C)c1ccc(C(=O)OCC2CC2)cc1S(N)(=O)=O.
What is the InChIKey of cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate?
The InChIKey is ULBZKTHQEVDMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-15(2)11-6-5-10(7-12(11)20(14,17)18)13(16)19-8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H2,14,17,18).
What are the key properties of cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate?
cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate has a molecular weight of 298.36 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate is sourced from PubChem (CID 65379621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).