3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid

C14H22N2O4S — CID 61455541

IUPAC3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C14H22N2O4S/c1-11(2)15(4)21(19,20)16(10-9-14(17)18)13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3,(H,17,18)
InChIKeyATIPRWXJGHZNJY-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.86
Rot. Bonds7

About 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid

3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid (PubChem CID 61455541) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
PubChem CID61455541
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C14H22N2O4S/c1-11(2)15(4)21(19,20)16(10-9-14(17)18)13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3,(H,17,18)
InChIKeyATIPRWXJGHZNJY-UHFFFAOYSA-N
XLogP1.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
CID 63118493
3-(N-butylsulfonyl-4-methylanilino)propanoic acid
CID 60827496
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid
CID 102690705
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
3-(4-methyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113141895
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid (CID 61455541) is 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid is Cc1ccc(N(CCC(=O)O)S(=O)(=O)N(C)C(C)C)cc1.
What is the InChIKey of 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
The InChIKey is ATIPRWXJGHZNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11(2)15(4)21(19,20)16(10-9-14(17)18)13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid is sourced from PubChem (CID 61455541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).