methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate

C13H20N2O4S — CID 47146282

IUPACmethyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
SMILESCCC(CC)Nc1ccc(S(N)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C13H20N2O4S/c1-4-9(5-2)15-12-7-6-10(20(14,17)18)8-11(12)13(16)19-3/h6-9,15H,4-5H2,1-3H3,(H2,14,17,18)
InChIKeyVQRCLHRHCCQRAH-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.72
Rot. Bonds6

About methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate

methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate (PubChem CID 47146282) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
PubChem CID47146282
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
SMILESCCC(CC)Nc1ccc(S(N)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C13H20N2O4S/c1-4-9(5-2)15-12-7-6-10(20(14,17)18)8-11(12)13(16)19-3/h6-9,15H,4-5H2,1-3H3,(H2,14,17,18)
InChIKeyVQRCLHRHCCQRAH-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
methyl 2-(2-morpholin-4-ylpropylamino)-5-sulfamoylbenzoate
CID 55626371
3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid
CID 122059502
5-amino-2-(pentan-3-ylamino)benzoic acid
CID 60989133
5-amino-2-(pentan-3-ylamino)benzamide
CID 61311719
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate
CID 67403888
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate (CID 47146282) is methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate is CCC(CC)Nc1ccc(S(N)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate?
The InChIKey is VQRCLHRHCCQRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-9(5-2)15-12-7-6-10(20(14,17)18)8-11(12)13(16)19-3/h6-9,15H,4-5H2,1-3H3,(H2,14,17,18).
What are the key properties of methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate?
methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate has a molecular weight of 300.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 47146282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).