(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C12H14BrNO4S — CID 124859197

IUPAC(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(CN)C(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-2-4-8(13)5-3-7/h2-5,9-10H,6,14H2,1H3,(H,15,16)/t9-,10+,12-/m0/s1
InChIKeyWXSZFOVVHXIPKV-UMNHJUIQSA-N
MW348.22 g/mol
LogP0.99
Rot. Bonds4

About (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124859197) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124859197
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(CN)C(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-2-4-8(13)5-3-7/h2-5,9-10H,6,14H2,1H3,(H,15,16)/t9-,10+,12-/m0/s1
InChIKeyWXSZFOVVHXIPKV-UMNHJUIQSA-N
XLogP0.99
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858405
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
(1R,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857733
(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412940
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
CID 102569606

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124859197) is (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(CN)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is WXSZFOVVHXIPKV-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-2-4-8(13)5-3-7/h2-5,9-10H,6,14H2,1H3,(H,15,16)/t9-,10+,12-/m0/s1.
What are the key properties of (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124859197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).