(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol

C19H15Cl2NO4S — CID 31564124

IUPAC(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2NO4S/c20-13-7-8-17(15(21)9-13)26-11-14(23)10-22-16-5-1-3-12-4-2-6-18(19(12)16)27(22,24)25/h1-9,14,23H,10-11H2/t14-/m1/s1
InChIKeyQUNRENVRLSSSFF-CQSZACIVSA-N
MW424.31 g/mol
LogP4.10
Rot. Bonds5

About (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol

(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol (PubChem CID 31564124) has the molecular formula C19H15Cl2NO4S and a molecular weight of 424.31 g/mol. Its IUPAC name is (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
PubChem CID31564124
Molecular FormulaC19H15Cl2NO4S
Molecular Weight424.31 g/mol
Exact Mass423.01
IUPAC Name(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2NO4S/c20-13-7-8-17(15(21)9-13)26-11-14(23)10-22-16-5-1-3-12-4-2-6-18(19(12)16)27(22,24)25/h1-9,14,23H,10-11H2/t14-/m1/s1
InChIKeyQUNRENVRLSSSFF-CQSZACIVSA-N
XLogP4.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
CID 31564262
3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 18090962
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 26783572
1-(2,4-dichlorophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 109411596
(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol
CID 697663
2-[2-(2,4-dichlorophenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2417315
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1306397
3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 39972535
(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94866799
(2R)-1-(2,4-dichlorophenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 31061722
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 156620639

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol?
The IUPAC name of (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol (CID 31564124) is (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol is O=S1(=O)c2cccc3cccc(c23)N1C[C@@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol?
The InChIKey is QUNRENVRLSSSFF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15Cl2NO4S/c20-13-7-8-17(15(21)9-13)26-11-14(23)10-22-16-5-1-3-12-4-2-6-18(19(12)16)27(22,24)25/h1-9,14,23H,10-11H2/t14-/m1/s1.
What are the key properties of (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol?
(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol has a molecular weight of 424.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol is sourced from PubChem (CID 31564124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).