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

C16H12ClFN2O2S — CID 124748637

IUPAC(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
SMILESN#C[C@]1(N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFN2O2S/c17-11-4-6-13(7-5-11)23(21,22)15-14(16(15,20)9-19)10-2-1-3-12(18)8-10/h1-8,14-15H,20H2/t14-,15-,16+/m1/s1
InChIKeyYSUXMOJVPFRMHW-OAGGEKHMSA-N
MW350.80 g/mol
LogP2.64
Rot. Bonds3

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

(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile (PubChem CID 124748637) has the molecular formula C16H12ClFN2O2S and a molecular weight of 350.80 g/mol. Its IUPAC name is (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
PubChem CID124748637
Molecular FormulaC16H12ClFN2O2S
Molecular Weight350.80 g/mol
Exact Mass350.03
IUPAC Name(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
SMILESN#C[C@]1(N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFN2O2S/c17-11-4-6-13(7-5-11)23(21,22)15-14(16(15,20)9-19)10-2-1-3-12(18)8-10/h1-8,14-15H,20H2/t14-,15-,16+/m1/s1
InChIKeyYSUXMOJVPFRMHW-OAGGEKHMSA-N
XLogP2.64
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124858850
(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747386
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124744999
(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
CID 124746081
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675684
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile (CID 124748637) is (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile is N#C[C@]1(N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
The InChIKey is YSUXMOJVPFRMHW-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H12ClFN2O2S/c17-11-4-6-13(7-5-11)23(21,22)15-14(16(15,20)9-19)10-2-1-3-12(18)8-10/h1-8,14-15H,20H2/t14-,15-,16+/m1/s1.
What are the key properties of (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile?
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile has a molecular weight of 350.80 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124748637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).