3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid

C15H21NO4S — CID 63866568

IUPAC3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-11-9-13(11)10-16(2)21(19,20)14-6-3-12(4-7-14)5-8-15(17)18/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,17,18)
InChIKeyJZJPAPSSBNTOJY-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.98
Rot. Bonds7

About 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid

3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 63866568) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
PubChem CID63866568
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-11-9-13(11)10-16(2)21(19,20)14-6-3-12(4-7-14)5-8-15(17)18/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,17,18)
InChIKeyJZJPAPSSBNTOJY-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63858811
2-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenoxy]acetic acid
CID 63865327
N-methyl-4-(methylaminomethyl)-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860031
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-disulfonamide
CID 63858844
3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 81035572
3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid
CID 87481986
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 43296561
4-(3-aminoprop-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860978
3-[4-[methyl-(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]phenyl]propanoic acid
CID 167782696
4-amino-3-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 82844261

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid (CID 63866568) is 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid is CC1CC1CN(C)S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is JZJPAPSSBNTOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-9-13(11)10-16(2)21(19,20)14-6-3-12(4-7-14)5-8-15(17)18/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid?
3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 63866568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).