methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate

C13H20N2O4S — CID 47146285

IUPACmethyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1NCCC(C)C
InChIInChI=1S/C13H20N2O4S/c1-9(2)6-7-15-12-5-4-10(20(14,17)18)8-11(12)13(16)19-3/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,17,18)
InChIKeyWEGSBAMVJGLAQO-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.58
Rot. Bonds6

About methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate

methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate (PubChem CID 47146285) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
PubChem CID47146285
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1NCCC(C)C
InChIInChI=1S/C13H20N2O4S/c1-9(2)6-7-15-12-5-4-10(20(14,17)18)8-11(12)13(16)19-3/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,17,18)
InChIKeyWEGSBAMVJGLAQO-UHFFFAOYSA-N
XLogP1.58
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
CID 47146282
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934
methyl 2-(2-morpholin-4-ylpropylamino)-5-sulfamoylbenzoate
CID 55626371
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
CID 45319790
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
5-amino-2-(3-methylbutylamino)benzamide
CID 61306874
2-methoxy-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 43019463
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate (CID 47146285) is methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1NCCC(C)C.
What is the InChIKey of methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate?
The InChIKey is WEGSBAMVJGLAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(2)6-7-15-12-5-4-10(20(14,17)18)8-11(12)13(16)19-3/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,17,18).
What are the key properties of methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate?
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate has a molecular weight of 300.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 47146285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).