(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile

C16H11BrClNO2S — CID 124745592

IUPAC(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClNO2S/c17-11-3-1-10(2-4-11)15-14(9-19)16(15)22(20,21)13-7-5-12(18)6-8-13/h1-8,14-16H/t14-,15-,16+/m1/s1
InChIKeyGSLJDNRDKBGXJH-OAGGEKHMSA-N
MW396.69 g/mol
LogP4.18
Rot. Bonds3

About (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile

(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124745592) has the molecular formula C16H11BrClNO2S and a molecular weight of 396.69 g/mol. Its IUPAC name is (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124745592
Molecular FormulaC16H11BrClNO2S
Molecular Weight396.69 g/mol
Exact Mass394.94
IUPAC Name(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClNO2S/c17-11-3-1-10(2-4-11)15-14(9-19)16(15)22(20,21)13-7-5-12(18)6-8-13/h1-8,14-16H/t14-,15-,16+/m1/s1
InChIKeyGSLJDNRDKBGXJH-OAGGEKHMSA-N
XLogP4.18
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570871
2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbaldehyde
CID 102569752
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747114
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropan-1-amine
CID 102570777
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 124858670
(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 124745935
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbaldehyde
CID 102571010
[(1R,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124858614

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile (CID 124745592) is (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is GSLJDNRDKBGXJH-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H11BrClNO2S/c17-11-3-1-10(2-4-11)15-14(9-19)16(15)22(20,21)13-7-5-12(18)6-8-13/h1-8,14-16H/t14-,15-,16+/m1/s1.
What are the key properties of (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 396.69 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124745592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).