(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile

C16H13BrN2O2S — CID 124746081

IUPAC(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(N)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S/c17-12-8-6-11(7-9-12)14-15(16(14,19)10-18)22(20,21)13-4-2-1-3-5-13/h1-9,14-15H,19H2/t14-,15+,16-/m0/s1
InChIKeyJYJPZUXQTQVZKS-XHSDSOJGSA-N
MW377.26 g/mol
LogP2.61
Rot. Bonds3

About (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile

(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile (PubChem CID 124746081) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
PubChem CID124746081
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(N)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S/c17-12-8-6-11(7-9-12)14-15(16(14,19)10-18)22(20,21)13-4-2-1-3-5-13/h1-9,14-15H,19H2/t14-,15+,16-/m0/s1
InChIKeyJYJPZUXQTQVZKS-XHSDSOJGSA-N
XLogP2.61
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 102569672
(1S,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 124858307
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569061
2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile
CID 102569683
1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095
(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile
CID 124859295
cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile (CID 124746081) is (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile is N#C[C@@]1(N)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile?
The InChIKey is JYJPZUXQTQVZKS-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c17-12-8-6-11(7-9-12)14-15(16(14,19)10-18)22(20,21)13-4-2-1-3-5-13/h1-9,14-15H,19H2/t14-,15+,16-/m0/s1.
What are the key properties of (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile?
(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile has a molecular weight of 377.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124746081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).