(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide

C18H18ClNO3S2 — CID 124744716

IUPAC(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
SMILESCOC[C@]1(C(N)=S)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO3S2/c1-23-11-18(17(20)24)15(12-7-9-13(19)10-8-12)16(18)25(21,22)14-5-3-2-4-6-14/h2-10,15-16H,11H2,1H3,(H2,20,24)/t15-,16-,18+/m1/s1
InChIKeyATUYNZLIYOSOKZ-NUJGCVRESA-N
MW395.93 g/mol
LogP3.20
Rot. Bonds6

About (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide

(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide (PubChem CID 124744716) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
PubChem CID124744716
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Name(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
SMILESCOC[C@]1(C(N)=S)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO3S2/c1-23-11-18(17(20)24)15(12-7-9-13(19)10-8-12)16(18)25(21,22)14-5-3-2-4-6-14/h2-10,15-16H,11H2,1H3,(H2,20,24)/t15-,16-,18+/m1/s1
InChIKeyATUYNZLIYOSOKZ-NUJGCVRESA-N
XLogP3.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570874
2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570818
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124858487
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide
CID 124748806
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
CID 124747670
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide (CID 124744716) is (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide is COC[C@]1(C(N)=S)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
The InChIKey is ATUYNZLIYOSOKZ-NUJGCVRESA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c1-23-11-18(17(20)24)15(12-7-9-13(19)10-8-12)16(18)25(21,22)14-5-3-2-4-6-14/h2-10,15-16H,11H2,1H3,(H2,20,24)/t15-,16-,18+/m1/s1.
What are the key properties of (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide has a molecular weight of 395.93 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 124744716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).