1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid

C17H16FNO4S — CID 102570888

IUPAC1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16FNO4S/c18-12-6-4-5-11(9-12)14-15(17(14,10-19)16(20)21)24(22,23)13-7-2-1-3-8-13/h1-9,14-15H,10,19H2,(H,20,21)
InChIKeyMOKXKSTYTPKBHM-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.80
Rot. Bonds5

About 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid

1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 102570888) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID102570888
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16FNO4S/c18-12-6-4-5-11(9-12)14-15(17(14,10-19)16(20)21)24(22,23)13-7-2-1-3-8-13/h1-9,14-15H,10,19H2,(H,20,21)
InChIKeyMOKXKSTYTPKBHM-UHFFFAOYSA-N
XLogP1.80
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570853
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570818
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124858850
(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124744812
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858186
(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124857705

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid (CID 102570888) is 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid is NCC1(C(=O)O)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is MOKXKSTYTPKBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-12-6-4-5-11(9-12)14-15(17(14,10-19)16(20)21)24(22,23)13-7-2-1-3-8-13/h1-9,14-15H,10,19H2,(H,20,21).
What are the key properties of 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102570888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).