(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile

C17H13NO4S — CID 124747486

IUPAC(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO4S/c18-9-13-16(11-6-7-14-15(8-11)22-10-21-14)17(13)23(19,20)12-4-2-1-3-5-12/h1-8,13,16-17H,10H2/t13-,16-,17+/m1/s1
InChIKeyRXZOEDGZRDOTRR-XYPHTWIQSA-N
MW327.36 g/mol
LogP2.49
Rot. Bonds3

About (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile

(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile (PubChem CID 124747486) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
PubChem CID124747486
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO4S/c18-9-13-16(11-6-7-14-15(8-11)22-10-21-14)17(13)23(19,20)12-4-2-1-3-5-12/h1-8,13,16-17H,10H2/t13-,16-,17+/m1/s1
InChIKeyRXZOEDGZRDOTRR-XYPHTWIQSA-N
XLogP2.49
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747114
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570871
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102569457
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile (CID 124747486) is (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile is N#C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The InChIKey is RXZOEDGZRDOTRR-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H13NO4S/c18-9-13-16(11-6-7-14-15(8-11)22-10-21-14)17(13)23(19,20)12-4-2-1-3-5-12/h1-8,13,16-17H,10H2/t13-,16-,17+/m1/s1.
What are the key properties of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile has a molecular weight of 327.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124747486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).