(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile

C17H12ClNO4S — CID 124747114

IUPAC(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO4S/c18-11-2-4-12(5-3-11)24(20,21)17-13(8-19)16(17)10-1-6-14-15(7-10)23-9-22-14/h1-7,13,16-17H,9H2/t13-,16-,17+/m1/s1
InChIKeyPWULOKMHANZEPC-XYPHTWIQSA-N
MW361.81 g/mol
LogP3.15
Rot. Bonds3

About (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile

(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124747114) has the molecular formula C17H12ClNO4S and a molecular weight of 361.81 g/mol. Its IUPAC name is (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124747114
Molecular FormulaC17H12ClNO4S
Molecular Weight361.81 g/mol
Exact Mass361.02
IUPAC Name(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO4S/c18-11-2-4-12(5-3-11)24(20,21)17-13(8-19)16(17)10-1-6-14-15(7-10)23-9-22-14/h1-7,13,16-17H,9H2/t13-,16-,17+/m1/s1
InChIKeyPWULOKMHANZEPC-XYPHTWIQSA-N
XLogP3.15
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570871
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 124745592
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898047
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile (CID 124747114) is (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile is N#C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is PWULOKMHANZEPC-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H12ClNO4S/c18-11-2-4-12(5-3-11)24(20,21)17-13(8-19)16(17)10-1-6-14-15(7-10)23-9-22-14/h1-7,13,16-17H,9H2/t13-,16-,17+/m1/s1.
What are the key properties of (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile?
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 361.81 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124747114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).