cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide

C55H51N5O21S7 — CID 157482479

IUPACcyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
SMILESCN1CC(=O)N(CCc2cc(N(S(=O)(=O)c3cccs3)S(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCO2.O=C(/C=C/c1cc(NS(=O)(=O)c2ccccc2)c2c(c1)OCO2)OC1CC1
InChIInChI=1S/C21H19N3O9S4.C19H17NO6S.C15H15NO6S2/c1-22-11-15(25)23(21(22)27)7-6-13-10-14(19-20(18(13)26)33-12-32-19)24(36(28,29)16-4-2-8-34-16)37(30,31)17-5-3-9-35-17;21-18(26-14-7-8-14)9-6-13-10-16(19-17(11-13)24-12-25-19)20-27(22,23)15-4-2-1-3-5-15;1-20-14-10(4-2-6-17)11(8-12-15(14)22-9-21-12)16-24(18,19)13-5-3-7-23-13/h2-5,8-10,26H,6-7,11-12H2,1H3;1-6,9-11,14,20H,7-8,12H2;2-5,7-8,16-17H,6,9H2,1H3/b;9-6+;4-2+
InChIKeyBWHWRNHUDFASNB-MMFMUGNVSA-N
MW1342.50 g/mol
LogP7.49
Rot. Bonds20

About cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide

cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide (PubChem CID 157482479) has the molecular formula C55H51N5O21S7 and a molecular weight of 1342.50 g/mol. Its IUPAC name is cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
PubChem CID157482479
Molecular FormulaC55H51N5O21S7
Molecular Weight1342.50 g/mol
Exact Mass1341.11
IUPAC Namecyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
SMILESCN1CC(=O)N(CCc2cc(N(S(=O)(=O)c3cccs3)S(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCO2.O=C(/C=C/c1cc(NS(=O)(=O)c2ccccc2)c2c(c1)OCO2)OC1CC1
InChIInChI=1S/C21H19N3O9S4.C19H17NO6S.C15H15NO6S2/c1-22-11-15(25)23(21(22)27)7-6-13-10-14(19-20(18(13)26)33-12-32-19)24(36(28,29)16-4-2-8-34-16)37(30,31)17-5-3-9-35-17;21-18(26-14-7-8-14)9-6-13-10-16(19-17(11-13)24-12-25-19)20-27(22,23)15-4-2-1-3-5-15;1-20-14-10(4-2-6-17)11(8-12-15(14)22-9-21-12)16-24(18,19)13-5-3-7-23-13/h2-5,8-10,26H,6-7,11-12H2,1H3;1-6,9-11,14,20H,7-8,12H2;2-5,7-8,16-17H,6,9H2,1H3/b;9-6+;4-2+
InChIKeyBWHWRNHUDFASNB-MMFMUGNVSA-N
XLogP7.49
TPSA335.85 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.50
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide (CID 157482479) is cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide is CN1CC(=O)N(CCc2cc(N(S(=O)(=O)c3cccs3)S(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCO2.O=C(/C=C/c1cc(NS(=O)(=O)c2ccccc2)c2c(c1)OCO2)OC1CC1.
What is the InChIKey of cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
The InChIKey is BWHWRNHUDFASNB-MMFMUGNVSA-N. The full InChI is InChI=1S/C21H19N3O9S4.C19H17NO6S.C15H15NO6S2/c1-22-11-15(25)23(21(22)27)7-6-13-10-14(19-20(18(13)26)33-12-32-19)24(36(28,29)16-4-2-8-34-16)37(30,31)17-5-3-9-35-17;21-18(26-14-7-8-14)9-6-13-10-16(19-17(11-13)24-12-25-19)20-27(22,23)15-4-2-1-3-5-15;1-20-14-10(4-2-6-17)11(8-12-15(14)22-9-21-12)16-24(18,19)13-5-3-7-23-13/h2-5,8-10,26H,6-7,11-12H2,1H3;1-6,9-11,14,20H,7-8,12H2;2-5,7-8,16-17H,6,9H2,1H3/b;9-6+;4-2+.
What are the key properties of cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide has a molecular weight of 1342.50 g/mol, XLogP of 7.49, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 157482479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).