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

C18H19N5O4S2 — CID 135535618

IUPACN,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1
InChIInChI=1S/C18H19N5O4S2/c1-12-7-8-15(29(26,27)22(2)3)10-16(12)19-18-21-20-17(11-28-18)13-5-4-6-14(9-13)23(24)25/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyUXKKODPOYFFCFS-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.88
Rot. Bonds5

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

N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide (PubChem CID 135535618) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide
PubChem CID135535618
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC NameN,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1
InChIInChI=1S/C18H19N5O4S2/c1-12-7-8-15(29(26,27)22(2)3)10-16(12)19-18-21-20-17(11-28-18)13-5-4-6-14(9-13)23(24)25/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyUXKKODPOYFFCFS-UHFFFAOYSA-N
XLogP2.88
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.88
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,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide (CID 135535618) is N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1.
What is the InChIKey of N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is UXKKODPOYFFCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-12-7-8-15(29(26,27)22(2)3)10-16(12)19-18-21-20-17(11-28-18)13-5-4-6-14(9-13)23(24)25/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide?
N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 433.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-3-[[5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 135535618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).