5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid

C16H20N2O4S2 — CID 138003654

IUPAC5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H20N2O4S2/c1-10(12-4-6-14(7-5-12)24(17,21)22)18(3)9-13-8-15(16(19)20)23-11(13)2/h4-8,10H,9H2,1-3H3,(H,19,20)(H2,17,21,22)
InChIKeyRPIVZDUCFKEIJF-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.60
Rot. Bonds6

About 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 138003654) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID138003654
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H20N2O4S2/c1-10(12-4-6-14(7-5-12)24(17,21)22)18(3)9-13-8-15(16(19)20)23-11(13)2/h4-8,10H,9H2,1-3H3,(H,19,20)(H2,17,21,22)
InChIKeyRPIVZDUCFKEIJF-UHFFFAOYSA-N
XLogP2.60
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80720286
4-[(1S)-1-[(5-fluoro-2-methylphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 124885486
4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 16594985
5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 136551445
5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 112661531
4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615125
4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615077
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
4-[1-[(4-bromophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615150
3-(2,4-dimethylphenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 51292168
4-[1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 51226899
4-[(1R)-1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 94343786

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid (CID 138003654) is 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is RPIVZDUCFKEIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-10(12-4-6-14(7-5-12)24(17,21)22)18(3)9-13-8-15(16(19)20)23-11(13)2/h4-8,10H,9H2,1-3H3,(H,19,20)(H2,17,21,22).
What are the key properties of 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 138003654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).