3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide

C17H22N4O5S4 — CID 136821701

IUPAC3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide
SMILESCN(C)Cc1ccc(CSCC/N=C2/NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3S2)o1
InChIInChI=1S/C17H22N4O5S4/c1-21(2)10-12-3-4-13(26-12)11-27-8-7-19-17-20-30(24,25)16-9-14(29(18,22)23)5-6-15(16)28-17/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,20)(H2,18,22,23)
InChIKeyHPUQCHLARFQIIR-UHFFFAOYSA-N
MW490.65 g/mol
LogP1.66
Rot. Bonds8

About 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide

3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide (PubChem CID 136821701) has the molecular formula C17H22N4O5S4 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide.

Molecular Properties

Compound Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide
PubChem CID136821701
Molecular FormulaC17H22N4O5S4
Molecular Weight490.65 g/mol
Exact Mass490.05
IUPAC Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide
SMILESCN(C)Cc1ccc(CSCC/N=C2/NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3S2)o1
InChIInChI=1S/C17H22N4O5S4/c1-21(2)10-12-3-4-13(26-12)11-27-8-7-19-17-20-30(24,25)16-9-14(29(18,22)23)5-6-15(16)28-17/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,20)(H2,18,22,23)
InChIKeyHPUQCHLARFQIIR-UHFFFAOYSA-N
XLogP1.66
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
CID 135988460
1-[5-[2-[[1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
CID 135849594
methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
CID 134132168
N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
CID 173416112
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
1-[5-(2-imidazolidin-1-ylethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 67865220
2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782634
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920
4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 173416095
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one
CID 3701374
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 21283053

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide?
The IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide (CID 136821701) is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide.
What is the SMILES notation for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide?
The canonical SMILES for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide is CN(C)Cc1ccc(CSCC/N=C2/NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3S2)o1.
What is the InChIKey of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide?
The InChIKey is HPUQCHLARFQIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S4/c1-21(2)10-12-3-4-13(26-12)11-27-8-7-19-17-20-30(24,25)16-9-14(29(18,22)23)5-6-15(16)28-17/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,20)(H2,18,22,23).
What are the key properties of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide?
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide has a molecular weight of 490.65 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide is sourced from PubChem (CID 136821701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).