dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate

C28H32N2O6S2 — CID 154723041

IUPACdimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
SMILESCOC(=O)C(C(=O)OC)N(C(c1ccccc1)c1ccc(N(C)C)cc1SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N2O6S2/c1-19-12-15-22(16-13-19)38(33,34)30(26(27(31)35-4)28(32)36-5)25(20-10-8-7-9-11-20)23-17-14-21(29(2)3)18-24(23)37-6/h7-18,25-26H,1-6H3
InChIKeyMPJUPEBACNXPAF-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.28
Rot. Bonds10

About dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate

dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate (PubChem CID 154723041) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
PubChem CID154723041
Molecular FormulaC28H32N2O6S2
Molecular Weight556.71 g/mol
Exact Mass556.17
IUPAC Namedimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
SMILESCOC(=O)C(C(=O)OC)N(C(c1ccccc1)c1ccc(N(C)C)cc1SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N2O6S2/c1-19-12-15-22(16-13-19)38(33,34)30(26(27(31)35-4)28(32)36-5)25(20-10-8-7-9-11-20)23-17-14-21(29(2)3)18-24(23)37-6/h7-18,25-26H,1-6H3
InChIKeyMPJUPEBACNXPAF-UHFFFAOYSA-N
XLogP4.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
CID 154722984
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
CID 165344616
N-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]carbamate
CID 57376918
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444
2-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-N-phenylacetamide
CID 122381450
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 125063865
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 132617346
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 1308883
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 126274060
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-methylsulfanylphenyl)propanamide
CID 42988168
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
2-(aminodiazenyl)-N-methyl-N-(4-methylphenyl)-2-phenylacetamide
CID 135021683

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
The IUPAC name of dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate (CID 154723041) is dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate.
What is the SMILES notation for dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
The canonical SMILES for dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate is COC(=O)C(C(=O)OC)N(C(c1ccccc1)c1ccc(N(C)C)cc1SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
The InChIKey is MPJUPEBACNXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S2/c1-19-12-15-22(16-13-19)38(33,34)30(26(27(31)35-4)28(32)36-5)25(20-10-8-7-9-11-20)23-17-14-21(29(2)3)18-24(23)37-6/h7-18,25-26H,1-6H3.
What are the key properties of dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate has a molecular weight of 556.71 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate is sourced from PubChem (CID 154723041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).