methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate

C13H17F3N2O4S — CID 177315533

IUPACmethyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate
SMILESCNS(=O)(=O)c1ccc(NCCCC(F)(F)F)c(C(=O)OC)c1
InChIInChI=1S/C13H17F3N2O4S/c1-17-23(20,21)9-4-5-11(10(8-9)12(19)22-2)18-7-3-6-13(14,15)16/h4-5,8,17-18H,3,6-7H2,1-2H3
InChIKeyYQWKCWJXCSWVLA-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.14
Rot. Bonds7

About methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate

methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate (PubChem CID 177315533) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate
PubChem CID177315533
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Namemethyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate
SMILESCNS(=O)(=O)c1ccc(NCCCC(F)(F)F)c(C(=O)OC)c1
InChIInChI=1S/C13H17F3N2O4S/c1-17-23(20,21)9-4-5-11(10(8-9)12(19)22-2)18-7-3-6-13(14,15)16/h4-5,8,17-18H,3,6-7H2,1-2H3
InChIKeyYQWKCWJXCSWVLA-UHFFFAOYSA-N
XLogP2.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate
CID 177315527
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
CID 45319790
methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 175695359
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155168043
4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
CID 82900533
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate?
The IUPAC name of methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate (CID 177315533) is methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate.
What is the SMILES notation for methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate?
The canonical SMILES for methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate is CNS(=O)(=O)c1ccc(NCCCC(F)(F)F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate?
The InChIKey is YQWKCWJXCSWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-17-23(20,21)9-4-5-11(10(8-9)12(19)22-2)18-7-3-6-13(14,15)16/h4-5,8,17-18H,3,6-7H2,1-2H3.
What are the key properties of methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate?
methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate has a molecular weight of 354.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate is sourced from PubChem (CID 177315533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).