(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid

C16H13ClFNO4S — CID 124746803

IUPAC(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFNO4S/c17-10-3-7-12(8-4-10)24(22,23)14-13(16(14,19)15(20)21)9-1-5-11(18)6-2-9/h1-8,13-14H,19H2,(H,20,21)/t13-,14-,16-/m1/s1
InChIKeyNRGBSPNZFPBLLU-IIAWOOMASA-N
MW369.80 g/mol
LogP2.20
Rot. Bonds4

About (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid

(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 124746803) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID124746803
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFNO4S/c17-10-3-7-12(8-4-10)24(22,23)14-13(16(14,19)15(20)21)9-1-5-11(18)6-2-9/h1-8,13-14H,19H2,(H,20,21)/t13-,14-,16-/m1/s1
InChIKeyNRGBSPNZFPBLLU-IIAWOOMASA-N
XLogP2.20
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
[(1S,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745376
(1S,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 124858307
1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 102569672
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
(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
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid (CID 124746803) is (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid is N[C@]1(C(=O)O)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is NRGBSPNZFPBLLU-IIAWOOMASA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c17-10-3-7-12(8-4-10)24(22,23)14-13(16(14,19)15(20)21)9-1-5-11(18)6-2-9/h1-8,13-14H,19H2,(H,20,21)/t13-,14-,16-/m1/s1.
What are the key properties of (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 369.80 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124746803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).