N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide

C17H17N5O4S2 — CID 135498540

IUPACN,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(/N=C2/NN=C(c3cccc([N+](=O)[O-])c3)CS2)c1
InChIInChI=1S/C17H17N5O4S2/c1-21(2)28(25,26)15-8-4-6-13(10-15)18-17-20-19-16(11-27-17)12-5-3-7-14(9-12)22(23)24/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyJYZMCSULVWIQFP-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.57
Rot. Bonds5

About N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide

N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide (PubChem CID 135498540) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide
PubChem CID135498540
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC NameN,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(/N=C2/NN=C(c3cccc([N+](=O)[O-])c3)CS2)c1
InChIInChI=1S/C17H17N5O4S2/c1-21(2)28(25,26)15-8-4-6-13(10-15)18-17-20-19-16(11-27-17)12-5-3-7-14(9-12)22(23)24/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyJYZMCSULVWIQFP-UHFFFAOYSA-N
XLogP2.57
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide (CID 135498540) is N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(/N=C2/NN=C(c3cccc([N+](=O)[O-])c3)CS2)c1.
What is the InChIKey of N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is JYZMCSULVWIQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c1-21(2)28(25,26)15-8-4-6-13(10-15)18-17-20-19-16(11-27-17)12-5-3-7-14(9-12)22(23)24/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 419.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 135498540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).