(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol

C22H28ClNO5S — CID 39834870

IUPAC(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
SMILESCCOc1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28ClNO5S/c1-2-28-21-7-3-17(4-8-21)13-24(19-11-12-30(26,27)16-19)14-20(25)15-29-22-9-5-18(23)6-10-22/h3-10,19-20,25H,2,11-16H2,1H3/t19-,20+/m1/s1
InChIKeyHUUOIGQFSQXBIP-UXHICEINSA-N
MW453.99 g/mol
LogP3.17
Rot. Bonds10

About (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol

(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol (PubChem CID 39834870) has the molecular formula C22H28ClNO5S and a molecular weight of 453.99 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
PubChem CID39834870
Molecular FormulaC22H28ClNO5S
Molecular Weight453.99 g/mol
Exact Mass453.14
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
SMILESCCOc1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H28ClNO5S/c1-2-28-21-7-3-17(4-8-21)13-24(19-11-12-30(26,27)16-19)14-20(25)15-29-22-9-5-18(23)6-10-22/h3-10,19-20,25H,2,11-16H2,1H3/t19-,20+/m1/s1
InChIKeyHUUOIGQFSQXBIP-UXHICEINSA-N
XLogP3.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 39834866
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124764964
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765100
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765204
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
CID 129421409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol (CID 39834870) is (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol is CCOc1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
The InChIKey is HUUOIGQFSQXBIP-UXHICEINSA-N. The full InChI is InChI=1S/C22H28ClNO5S/c1-2-28-21-7-3-17(4-8-21)13-24(19-11-12-30(26,27)16-19)14-20(25)15-29-22-9-5-18(23)6-10-22/h3-10,19-20,25H,2,11-16H2,1H3/t19-,20+/m1/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol has a molecular weight of 453.99 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 39834870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).