ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate

C19H15BrClNO4S — CID 124747878

IUPACethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H15BrClNO4S/c1-2-26-18(23)19(11-22)16(12-3-5-13(20)6-4-12)17(19)27(24,25)15-9-7-14(21)8-10-15/h3-10,16-17H,2H2,1H3/t16-,17+,19+/m0/s1
InChIKeyVBIPMQKTLQHNCL-YQVWRLOYSA-N
MW468.76 g/mol
LogP4.12
Rot. Bonds5

About ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate

ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate (PubChem CID 124747878) has the molecular formula C19H15BrClNO4S and a molecular weight of 468.76 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
PubChem CID124747878
Molecular FormulaC19H15BrClNO4S
Molecular Weight468.76 g/mol
Exact Mass466.96
IUPAC Nameethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H15BrClNO4S/c1-2-26-18(23)19(11-22)16(12-3-5-13(20)6-4-12)17(19)27(24,25)15-9-7-14(21)8-10-15/h3-10,16-17H,2H2,1H3/t16-,17+,19+/m0/s1
InChIKeyVBIPMQKTLQHNCL-YQVWRLOYSA-N
XLogP4.12
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 99682372

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate (CID 124747878) is ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate?
The InChIKey is VBIPMQKTLQHNCL-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H15BrClNO4S/c1-2-26-18(23)19(11-22)16(12-3-5-13(20)6-4-12)17(19)27(24,25)15-9-7-14(21)8-10-15/h3-10,16-17H,2H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate has a molecular weight of 468.76 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 124747878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).