4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid

C18H19NO4S — CID 166331965

IUPAC4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)C1CC1c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-19(12-13-7-9-15(10-8-13)18(20)21)24(22,23)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,21)
InChIKeyHPGXXCXZDRCXGX-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.70
Rot. Bonds6

About 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid

4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid (PubChem CID 166331965) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid
PubChem CID166331965
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)C1CC1c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-19(12-13-7-9-15(10-8-13)18(20)21)24(22,23)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,21)
InChIKeyHPGXXCXZDRCXGX-UHFFFAOYSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclopentylsulfonyl(methyl)amino]methyl]benzoic acid
CID 105360749
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
methyl 2-[benzyl(methyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342230
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
2-(2-phenylcyclopropyl)sulfonylacetic acid
CID 116516571
(2-methylsulfonylcyclopropyl)benzene
CID 89149052
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid
CID 61072549
4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
CID 114814469
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid
CID 122019905

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid (CID 166331965) is 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)C1CC1c1ccccc1.
What is the InChIKey of 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is HPGXXCXZDRCXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-19(12-13-7-9-15(10-8-13)18(20)21)24(22,23)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,21).
What are the key properties of 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid?
4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(2-phenylcyclopropyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 166331965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).