3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid

C17H23NO4S — CID 67319367

IUPAC3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid
SMILESCCCN(c1cc(C=CC2CC2C)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C17H23NO4S/c1-4-7-18(23(3,21)22)16-10-13(5-6-14-8-12(14)2)9-15(11-16)17(19)20/h5-6,9-12,14H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyJVNFCABQNWZOOS-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.23
Rot. Bonds7

About 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid

3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid (PubChem CID 67319367) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid
PubChem CID67319367
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid
SMILESCCCN(c1cc(C=CC2CC2C)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C17H23NO4S/c1-4-7-18(23(3,21)22)16-10-13(5-6-14-8-12(14)2)9-15(11-16)17(19)20/h5-6,9-12,14H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyJVNFCABQNWZOOS-UHFFFAOYSA-N
XLogP3.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid
CID 89280970
N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
CID 11271368
3-[benzenesulfonyl(propyl)amino]-5-(2-carboxyethyl)benzoic acid
CID 10023352
4-[propyl(propylsulfonyl)amino]benzoic acid
CID 54347808
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid
CID 58990070
3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid
CID 86720510
N-(3,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142346
2-[2-methoxyethyl(methylsulfonyl)amino]-6-[methyl-[(2-methylcyclopropyl)methyl]amino]pyridine-4-carboxylic acid
CID 59028345
3-[ethyl(propyl)amino]-5-fluorobenzoic acid
CID 143171308
3-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 129054506
3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid
CID 21062060
3-(N-methylsulfonylanilino)-N,N-dipropylpropanamide
CID 113141498

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
The IUPAC name of 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid (CID 67319367) is 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid.
What is the SMILES notation for 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
The canonical SMILES for 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid is CCCN(c1cc(C=CC2CC2C)cc(C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
The InChIKey is JVNFCABQNWZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-7-18(23(3,21)22)16-10-13(5-6-14-8-12(14)2)9-15(11-16)17(19)20/h5-6,9-12,14H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid has a molecular weight of 337.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid is sourced from PubChem (CID 67319367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).