(5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide

C9H9N5O6S3 — CID 10738480

IUPAC(5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide
SMILESCn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O6S3/c1-13-8(21-9(11-13)22(10,17)18)12-23(19,20)7-4-2-3-6(5-7)14(15)16/h2-5H,1H3,(H2,10,17,18)/b12-8+
InChIKeyBODJFESIQMWAAQ-XYOKQWHBSA-N
MW379.40 g/mol
LogP-0.67
Rot. Bonds4

About (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide

(5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10738480) has the molecular formula C9H9N5O6S3 and a molecular weight of 379.40 g/mol. Its IUPAC name is (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name(5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10738480
Molecular FormulaC9H9N5O6S3
Molecular Weight379.40 g/mol
Exact Mass378.97
IUPAC Name(5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide
SMILESCn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O6S3/c1-13-8(21-9(11-13)22(10,17)18)12-23(19,20)7-4-2-3-6(5-7)14(15)16/h2-5H,1H3,(H2,10,17,18)/b12-8+
InChIKeyBODJFESIQMWAAQ-XYOKQWHBSA-N
XLogP-0.67
TPSA167.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate
CID 10578653
1-(3-nitrophenyl)sulfonylpyrazol-3-amine
CID 110868070
(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 177404034
silver 3-nitrobenzenesulfonate
CID 139842266
(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
CID 6063235
3-nitrobenzenesulfonic acid
CID 7387
N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride
CID 12815764
azane;3-nitrobenzenesulfonic acid
CID 158094440
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide (CID 10738480) is (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide is Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is BODJFESIQMWAAQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C9H9N5O6S3/c1-13-8(21-9(11-13)22(10,17)18)12-23(19,20)7-4-2-3-6(5-7)14(15)16/h2-5H,1H3,(H2,10,17,18)/b12-8+.
What are the key properties of (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide?
(5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 379.40 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10738480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).