4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

C17H24N5O6S2+ — CID 71219565

IUPAC4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1scc(Nc2c(NCc3cc(C)c(C)o3)[nH]o[n+]2=O)c1O
InChIInChI=1S/C17H23N5O6S2/c1-5-21(6-2)30(25,26)17-14(23)13(9-29-17)19-16-15(20-28-22(16)24)18-8-12-7-10(3)11(4)27-12/h7,9,19H,5-6,8H2,1-4H3,(H2-,18,20,23,24)/p+1
InChIKeyLPIHRMNCHJOUCW-UHFFFAOYSA-O
MW458.54 g/mol
LogP2.89
Rot. Bonds9

About 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 71219565) has the molecular formula C17H24N5O6S2+ and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
PubChem CID71219565
Molecular FormulaC17H24N5O6S2+
Molecular Weight458.54 g/mol
Exact Mass458.12
IUPAC Name4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1scc(Nc2c(NCc3cc(C)c(C)o3)[nH]o[n+]2=O)c1O
InChIInChI=1S/C17H23N5O6S2/c1-5-21(6-2)30(25,26)17-14(23)13(9-29-17)19-16-15(20-28-22(16)24)18-8-12-7-10(3)11(4)27-12/h7,9,19H,5-6,8H2,1-4H3,(H2-,18,20,23,24)/p+1
InChIKeyLPIHRMNCHJOUCW-UHFFFAOYSA-O
XLogP2.89
TPSA146.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide with MolForge

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Related Compounds

4-amino-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 20795777
4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 135996490
4-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 91244954
N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
CID 91248496
N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
CID 135968073
N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
CID 71228010
N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
CID 58795569
N,N-diethyl-4-[[4-[[(1R)-1-(furan-3-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
CID 24855019
N,N-diethyl-3-hydroxy-4-prop-1-en-2-ylthiophene-2-sulfonamide
CID 89297671
N-ethyl-3-hydroxy-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
CID 143077354
4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 173478840
ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate
CID 135996533

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The IUPAC name of 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (CID 71219565) is 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.
What is the SMILES notation for 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The canonical SMILES for 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(Nc2c(NCc3cc(C)c(C)o3)[nH]o[n+]2=O)c1O.
What is the InChIKey of 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
The InChIKey is LPIHRMNCHJOUCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N5O6S2/c1-5-21(6-2)30(25,26)17-14(23)13(9-29-17)19-16-15(20-28-22(16)24)18-8-12-7-10(3)11(4)27-12/h7,9,19H,5-6,8H2,1-4H3,(H2-,18,20,23,24)/p+1.
What are the key properties of 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?
4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 458.54 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4,5-dimethylfuran-2-yl)methylamino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 71219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).