N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide

C17H19NO7S2 — CID 134256439

IUPACN-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
SMILESCCOC(O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2
InChIInChI=1S/C17H19NO7S2/c1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h4-9,13,18-19H,3,10H2,1-2H3/b7-6+
InChIKeyAHFCLLBMMKINMW-VOTSOKGWSA-N
MW413.47 g/mol
LogP2.65
Rot. Bonds8

About N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide

N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide (PubChem CID 134256439) has the molecular formula C17H19NO7S2 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
PubChem CID134256439
Molecular FormulaC17H19NO7S2
Molecular Weight413.47 g/mol
Exact Mass413.06
IUPAC NameN-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
SMILESCCOC(O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2
InChIInChI=1S/C17H19NO7S2/c1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h4-9,13,18-19H,3,10H2,1-2H3/b7-6+
InChIKeyAHFCLLBMMKINMW-VOTSOKGWSA-N
XLogP2.65
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123281197
ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 118477180
cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 157449551
N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
CID 122633312
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
CID 118477184
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
N-[2-(ethylaminomethyl)phenyl]thiophene-2-sulfonamide
CID 43606461
3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161
N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
N-[2-[(2R)-butan-2-yl]phenyl]thiophene-2-sulfonamide
CID 7949986
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313

Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide (CID 134256439) is N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide is CCOC(O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2.
What is the InChIKey of N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?
The InChIKey is AHFCLLBMMKINMW-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19NO7S2/c1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h4-9,13,18-19H,3,10H2,1-2H3/b7-6+.
What are the key properties of N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?
N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide has a molecular weight of 413.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 134256439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).