methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

C21H22ClN3O4S — CID 176610453

IUPACmethyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILES[2H]C([2H])([2H])C([2H])(Nc1cc(-c2cc(C(=O)OC)n(S(=O)(=O)c3ccc(C)cc3)c2)c(Cl)cn1)C([2H])([2H])[2H]
InChIInChI=1S/C21H22ClN3O4S/c1-13(2)24-20-10-17(18(22)11-23-20)15-9-19(21(26)29-4)25(12-15)30(27,28)16-7-5-14(3)6-8-16/h5-13H,1-4H3,(H,23,24)/i1D3,2D3,13D
InChIKeyVZYVEPCGYYFESE-GYDXGMDDSA-N
MW454.99 g/mol
LogP4.36
Rot. Bonds8

About methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (PubChem CID 176610453) has the molecular formula C21H22ClN3O4S and a molecular weight of 454.99 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
PubChem CID176610453
Molecular FormulaC21H22ClN3O4S
Molecular Weight454.99 g/mol
Exact Mass454.15
IUPAC Namemethyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILES[2H]C([2H])([2H])C([2H])(Nc1cc(-c2cc(C(=O)OC)n(S(=O)(=O)c3ccc(C)cc3)c2)c(Cl)cn1)C([2H])([2H])[2H]
InChIInChI=1S/C21H22ClN3O4S/c1-13(2)24-20-10-17(18(22)11-23-20)15-9-19(21(26)29-4)25(12-15)30(27,28)16-7-5-14(3)6-8-16/h5-13H,1-4H3,(H,23,24)/i1D3,2D3,13D
InChIKeyVZYVEPCGYYFESE-GYDXGMDDSA-N
XLogP4.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (CID 176610453) is methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is [2H]C([2H])([2H])C([2H])(Nc1cc(-c2cc(C(=O)OC)n(S(=O)(=O)c3ccc(C)cc3)c2)c(Cl)cn1)C([2H])([2H])[2H].
What is the InChIKey of methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The InChIKey is VZYVEPCGYYFESE-GYDXGMDDSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-13(2)24-20-10-17(18(22)11-23-20)15-9-19(21(26)29-4)25(12-15)30(27,28)16-7-5-14(3)6-8-16/h5-13H,1-4H3,(H,23,24)/i1D3,2D3,13D.
What are the key properties of methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate has a molecular weight of 454.99 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 176610453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).