N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide

C22H24N4O4S2 — CID 45194851

IUPACN-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(CNS(=O)(=O)c1cccc2nsnc12)Oc1cccc(CN(C)Cc2ccoc2)c1
InChIInChI=1S/C22H24N4O4S2/c1-16(12-23-32(27,28)21-8-4-7-20-22(21)25-31-24-20)30-19-6-3-5-17(11-19)13-26(2)14-18-9-10-29-15-18/h3-11,15-16,23H,12-14H2,1-2H3
InChIKeyWNALAXZGVAYFFD-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.66
Rot. Bonds10

About N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 45194851) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID45194851
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC NameN-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(CNS(=O)(=O)c1cccc2nsnc12)Oc1cccc(CN(C)Cc2ccoc2)c1
InChIInChI=1S/C22H24N4O4S2/c1-16(12-23-32(27,28)21-8-4-7-20-22(21)25-31-24-20)30-19-6-3-5-17(11-19)13-26(2)14-18-9-10-29-15-18/h3-11,15-16,23H,12-14H2,1-2H3
InChIKeyWNALAXZGVAYFFD-UHFFFAOYSA-N
XLogP3.66
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-difluoro-N-[(2S)-2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]benzenesulfonamide
CID 42330883
N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 118755066
N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 118758041
N-[[4-(difluoromethoxy)phenyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 43025858
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate
CID 42955866
N-[(2R)-2-[3-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]propyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 26341394
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 34143143
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 124727906

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 45194851) is N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide is CC(CNS(=O)(=O)c1cccc2nsnc12)Oc1cccc(CN(C)Cc2ccoc2)c1.
What is the InChIKey of N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WNALAXZGVAYFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-16(12-23-32(27,28)21-8-4-7-20-22(21)25-31-24-20)30-19-6-3-5-17(11-19)13-26(2)14-18-9-10-29-15-18/h3-11,15-16,23H,12-14H2,1-2H3.
What are the key properties of N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 472.59 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 45194851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).