6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C11H9ClN4O7S2 — CID 25040148

IUPAC6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccc([N+](=O)[O-])o1)NS2(=O)=O
InChIInChI=1S/C11H9ClN4O7S2/c12-5-3-6-9(4-8(5)24(13,19)20)25(21,22)15-11(14-6)7-1-2-10(23-7)16(17)18/h1-4,11,14-15H,(H2,13,19,20)
InChIKeyWSPCTZINAWSWGN-UHFFFAOYSA-N
MW408.80 g/mol
LogP0.89
Rot. Bonds3

About 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 25040148) has the molecular formula C11H9ClN4O7S2 and a molecular weight of 408.80 g/mol. Its IUPAC name is 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID25040148
Molecular FormulaC11H9ClN4O7S2
Molecular Weight408.80 g/mol
Exact Mass407.96
IUPAC Name6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccc([N+](=O)[O-])o1)NS2(=O)=O
InChIInChI=1S/C11H9ClN4O7S2/c12-5-3-6-9(4-8(5)24(13,19)20)25(21,22)15-11(14-6)7-1-2-10(23-7)16(17)18/h1-4,11,14-15H,(H2,13,19,20)
InChIKeyWSPCTZINAWSWGN-UHFFFAOYSA-N
XLogP0.89
TPSA174.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 4534537
(3R)-6-chloro-3-(3,4-dichlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2345714
(3R)-6-chloro-3-(2,3-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 51923138
6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 14654570
(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 76960355
6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 101195556
(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 76970726
6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 59748918
3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2910
(3S)-3-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 98047042
6-chloro-3-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 91576307
6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 134115366

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 25040148) is 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccc([N+](=O)[O-])o1)NS2(=O)=O.
What is the InChIKey of 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is WSPCTZINAWSWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O7S2/c12-5-3-6-9(4-8(5)24(13,19)20)25(21,22)15-11(14-6)7-1-2-10(23-7)16(17)18/h1-4,11,14-15H,(H2,13,19,20).
What are the key properties of 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 408.80 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 25040148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).