(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H29ClN2O5S — CID 140876561

IUPAC(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILES[2H]C1([2H])N(S(C)(=O)=O)c2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)C1([2H])[2H]
InChIInChI=1S/C25H29ClN2O5S/c1-14-13-18-20(16-7-9-17(26)10-8-16)19(23(24(29)30)33-25(3,4)5)15(2)21-22(18)27(14)11-12-28(21)34(6,31)32/h7-10,13,23H,11-12H2,1-6H3,(H,29,30)/t23-/m0/s1/i11D2,12D2
InChIKeyJSUBPWUVSGLJMR-QTWJWRFKSA-N
MW509.06 g/mol
LogP5.30
Rot. Bonds5

About (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 140876561) has the molecular formula C25H29ClN2O5S and a molecular weight of 509.06 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID140876561
Molecular FormulaC25H29ClN2O5S
Molecular Weight509.06 g/mol
Exact Mass508.17
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILES[2H]C1([2H])N(S(C)(=O)=O)c2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)C1([2H])[2H]
InChIInChI=1S/C25H29ClN2O5S/c1-14-13-18-20(16-7-9-17(26)10-8-16)19(23(24(29)30)33-25(3,4)5)15(2)21-22(18)27(14)11-12-28(21)34(6,31)32/h7-10,13,23H,11-12H2,1-6H3,(H,29,30)/t23-/m0/s1/i11D2,12D2
InChIKeyJSUBPWUVSGLJMR-QTWJWRFKSA-N
XLogP5.30
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.06
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one
CID 159574018
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407306
(2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606631
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158763407
(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563180
(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606652
(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407522
methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 140876567
(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
CID 158763409
(2S)-2-[(10S)-9-(5-methoxypyrimidin-2-yl)-2,7,10-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146394604
(2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606675
(2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161112435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 140876561) is (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is [2H]C1([2H])N(S(C)(=O)=O)c2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)C1([2H])[2H].
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JSUBPWUVSGLJMR-QTWJWRFKSA-N. The full InChI is InChI=1S/C25H29ClN2O5S/c1-14-13-18-20(16-7-9-17(26)10-8-16)19(23(24(29)30)33-25(3,4)5)15(2)21-22(18)27(14)11-12-28(21)34(6,31)32/h7-10,13,23H,11-12H2,1-6H3,(H,29,30)/t23-/m0/s1/i11D2,12D2.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 509.06 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 140876561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).