ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate

C33H42N2O6S — CID 154722984

IUPACditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
SMILESCc1ccc(S(=O)(=O)N(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C33H42N2O6S/c1-23-15-21-27(22-16-23)42(38,39)35(29(30(36)40-32(2,3)4)31(37)41-33(5,6)7)28(24-13-11-10-12-14-24)25-17-19-26(20-18-25)34(8)9/h10-22,28-29H,1-9H3
InChIKeyOCCHVVJFRMNHJI-UHFFFAOYSA-N
MW594.77 g/mol
LogP5.89
Rot. Bonds9

About ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate

ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate (PubChem CID 154722984) has the molecular formula C33H42N2O6S and a molecular weight of 594.77 g/mol. Its IUPAC name is ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
PubChem CID154722984
Molecular FormulaC33H42N2O6S
Molecular Weight594.77 g/mol
Exact Mass594.28
IUPAC Nameditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
SMILESCc1ccc(S(=O)(=O)N(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C33H42N2O6S/c1-23-15-21-27(22-16-23)42(38,39)35(29(30(36)40-32(2,3)4)31(37)41-33(5,6)7)28(24-13-11-10-12-14-24)25-17-19-26(20-18-25)34(8)9/h10-22,28-29H,1-9H3
InChIKeyOCCHVVJFRMNHJI-UHFFFAOYSA-N
XLogP5.89
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dimethyl 2-[[[4-(dimethylamino)-2-methylsulfanylphenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate
CID 154723041
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
2-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-N-phenylacetamide
CID 122381450
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 42609009
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11203071
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 132617346
bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
CID 88686253
N-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]carbamate
CID 57376918

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
The IUPAC name of ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate (CID 154722984) is ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate.
What is the SMILES notation for ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
The canonical SMILES for ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate is Cc1ccc(S(=O)(=O)N(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(c2ccccc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
The InChIKey is OCCHVVJFRMNHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6S/c1-23-15-21-27(22-16-23)42(38,39)35(29(30(36)40-32(2,3)4)31(37)41-33(5,6)7)28(24-13-11-10-12-14-24)25-17-19-26(20-18-25)34(8)9/h10-22,28-29H,1-9H3.
What are the key properties of ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate?
ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate has a molecular weight of 594.77 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[[4-(dimethylamino)phenyl]-phenylmethyl]-(4-methylphenyl)sulfonylamino]propanedioate is sourced from PubChem (CID 154722984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).