(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

C21H20ClNO4S — CID 31564262

IUPAC(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
SMILESC[C@H](OC[C@H](O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4S/c1-14(15-8-10-17(22)11-9-15)27-13-18(24)12-23-19-6-2-4-16-5-3-7-20(21(16)19)28(23,25)26/h2-11,14,18,24H,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyMQQBOXQKLFWRSB-KBXCAEBGSA-N
MW417.91 g/mol
LogP4.14
Rot. Bonds6

About (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

(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 (PubChem CID 31564262) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID31564262
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name(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
SMILESC[C@H](OC[C@H](O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4S/c1-14(15-8-10-17(22)11-9-15)27-13-18(24)12-23-19-6-2-4-16-5-3-7-20(21(16)19)28(23,25)26/h2-11,14,18,24H,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyMQQBOXQKLFWRSB-KBXCAEBGSA-N
XLogP4.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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

(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
(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol
CID 99827735
N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
CID 31988321
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methoxyacetamide
CID 47129391
2-[cyclopropyl-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]propanoic acid
CID 119202414
(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
1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol
CID 109412480
1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol
CID 166219413
N-[2-(4-chlorophenyl)sulfanylphenyl]-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 3905092
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 1154525
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 8570308

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](OC[C@H](O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is MQQBOXQKLFWRSB-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-14(15-8-10-17(22)11-9-15)27-13-18(24)12-23-19-6-2-4-16-5-3-7-20(21(16)19)28(23,25)26/h2-11,14,18,24H,12-13H2,1H3/t14-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.91 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 31564262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).