methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate

C32H29N3O7S2 — CID 83274387

IUPACmethyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(SC2=C(Nc3ccc(C)c(C)c3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C32H29N3O7S2/c1-20-10-11-24(17-21(20)2)33-28-29(31(37)35(30(28)36)18-25-8-6-16-42-25)43-26-14-12-23(13-15-26)34-44(39,40)19-22-7-4-5-9-27(22)32(38)41-3/h4-17,33-34H,18-19H2,1-3H3
InChIKeyHSYZZLHYZJWXDZ-UHFFFAOYSA-N
MW631.73 g/mol
LogP5.61
Rot. Bonds11

About methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate

methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate (PubChem CID 83274387) has the molecular formula C32H29N3O7S2 and a molecular weight of 631.73 g/mol. Its IUPAC name is methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate
PubChem CID83274387
Molecular FormulaC32H29N3O7S2
Molecular Weight631.73 g/mol
Exact Mass631.14
IUPAC Namemethyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(SC2=C(Nc3ccc(C)c(C)c3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C32H29N3O7S2/c1-20-10-11-24(17-21(20)2)33-28-29(31(37)35(30(28)36)18-25-8-6-16-42-25)43-26-14-12-23(13-15-26)34-44(39,40)19-22-7-4-5-9-27(22)32(38)41-3/h4-17,33-34H,18-19H2,1-3H3
InChIKeyHSYZZLHYZJWXDZ-UHFFFAOYSA-N
XLogP5.61
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83277434
3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277298
methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate
CID 83274390
N-[4-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83279009
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277883
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 83277766
N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83276057
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91634659
3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277780
2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91635623
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83278874
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83278841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate (CID 83274387) is methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(SC2=C(Nc3ccc(C)c(C)c3)C(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
The InChIKey is HSYZZLHYZJWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7S2/c1-20-10-11-24(17-21(20)2)33-28-29(31(37)35(30(28)36)18-25-8-6-16-42-25)43-26-14-12-23(13-15-26)34-44(39,40)19-22-7-4-5-9-27(22)32(38)41-3/h4-17,33-34H,18-19H2,1-3H3.
What are the key properties of methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate has a molecular weight of 631.73 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 83274387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).