trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile

C16H13NO2S — CID 11460276

IUPACtrans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO2S/c17-12-16(13-7-3-1-4-8-13)11-15(16)20(18,19)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-,16-/m1/s1
InChIKeyVHSLUYSEMGRBJR-HZPDHXFCSA-N
MW283.35 g/mol
LogP2.69
Rot. Bonds3

About trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile

trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile (PubChem CID 11460276) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile
PubChem CID11460276
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Nametrans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO2S/c17-12-16(13-7-3-1-4-8-13)11-15(16)20(18,19)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-,16-/m1/s1
InChIKeyVHSLUYSEMGRBJR-HZPDHXFCSA-N
XLogP2.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile
CID 58725201
cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 99998980
trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 99999000
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155
cis-(1S,2R)-1-amino-2-(benzenesulfonyl)cyclopropane-1-carboxylic acid
CID 99999201
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
2-fluoro-2-phenylcyclopropane-1-carbonitrile
CID 102180676
1-phenyl-2-prop-1-enylcyclopropane-1-carbonitrile
CID 69199572
2-methyl-1-phenylcyclobutane-1-carbonitrile
CID 23294917
cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999388
1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102568995

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile (CID 11460276) is trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile is N#C[C@@]1(c2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile?
The InChIKey is VHSLUYSEMGRBJR-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H13NO2S/c17-12-16(13-7-3-1-4-8-13)11-15(16)20(18,19)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-,16-/m1/s1.
What are the key properties of trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile?
trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile has a molecular weight of 283.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 11460276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).