1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid

C17H15ClFNO4S — CID 102570988

IUPAC1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)C(c2ccc(F)cc2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClFNO4S/c18-11-3-7-13(8-4-11)25(23,24)15-14(17(15,9-20)16(21)22)10-1-5-12(19)6-2-10/h1-8,14-15H,9,20H2,(H,21,22)
InChIKeyNVNMWSQCETYNSD-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.45
Rot. Bonds5

About 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid

1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 102570988) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID102570988
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Name1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)C(c2ccc(F)cc2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClFNO4S/c18-11-3-7-13(8-4-11)25(23,24)15-14(17(15,9-20)16(21)22)10-1-5-12(19)6-2-10/h1-8,14-15H,9,20H2,(H,21,22)
InChIKeyNVNMWSQCETYNSD-UHFFFAOYSA-N
XLogP2.45
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857911
(1R,2S,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857910
[(1S,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745376
(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124746803
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570888
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
[(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124747844
[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745293

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid (CID 102570988) is 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid is NCC1(C(=O)O)C(c2ccc(F)cc2)C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is NVNMWSQCETYNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c18-11-3-7-13(8-4-11)25(23,24)15-14(17(15,9-20)16(21)22)10-1-5-12(19)6-2-10/h1-8,14-15H,9,20H2,(H,21,22).
What are the key properties of 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 383.83 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102570988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).