(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide

C20H22ClNO4S2 — CID 124748806

IUPAC(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H22ClNO4S2/c1-3-26-12-20(19(22)27)17(13-4-8-15(25-2)9-5-13)18(20)28(23,24)16-10-6-14(21)7-11-16/h4-11,17-18H,3,12H2,1-2H3,(H2,22,27)/t17-,18+,20-/m0/s1
InChIKeyZRBWAJFJOXJGTB-NSHGMRRFSA-N
MW439.99 g/mol
LogP3.60
Rot. Bonds8

About (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide

(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide (PubChem CID 124748806) has the molecular formula C20H22ClNO4S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide
PubChem CID124748806
Molecular FormulaC20H22ClNO4S2
Molecular Weight439.99 g/mol
Exact Mass439.07
IUPAC Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H22ClNO4S2/c1-3-26-12-20(19(22)27)17(13-4-8-15(25-2)9-5-13)18(20)28(23,24)16-10-6-14(21)7-11-16/h4-11,17-18H,3,12H2,1-2H3,(H2,22,27)/t17-,18+,20-/m0/s1
InChIKeyZRBWAJFJOXJGTB-NSHGMRRFSA-N
XLogP3.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570874
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124744716
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
CID 124747670
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124748757
(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857733
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
ethyl 1-(aminomethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569343
(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124744651
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124858487
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 102570831
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 124857341

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide (CID 124748806) is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide is CCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
The InChIKey is ZRBWAJFJOXJGTB-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H22ClNO4S2/c1-3-26-12-20(19(22)27)17(13-4-8-15(25-2)9-5-13)18(20)28(23,24)16-10-6-14(21)7-11-16/h4-11,17-18H,3,12H2,1-2H3,(H2,22,27)/t17-,18+,20-/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide has a molecular weight of 439.99 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 124748806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).