2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide

C30H17Cl7N8O7S4 — CID 157134911

IUPAC2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)s2)cc1.O=[N+]([O-])c1ccc(Cl)c(-c2nnc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)s2)c1
InChIInChI=1S/C16H11Cl3N4O3S2.C14H6Cl4N4O4S2/c1-8(24)20-11-4-2-9(3-5-11)15-21-22-16(27-15)23-28(25,26)14-12(18)6-10(17)7-13(14)19;15-6-3-10(17)12(11(18)4-6)28(25,26)21-14-20-19-13(27-14)8-5-7(22(23)24)1-2-9(8)16/h2-7H,1H3,(H,20,24)(H,22,23);1-5H,(H,20,21)
InChIKeyAJMYCOWLMOFKJX-UHFFFAOYSA-N
MW977.95 g/mol
LogP10.45
Rot. Bonds10

About 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide

2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (PubChem CID 157134911) has the molecular formula C30H17Cl7N8O7S4 and a molecular weight of 977.95 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
PubChem CID157134911
Molecular FormulaC30H17Cl7N8O7S4
Molecular Weight977.95 g/mol
Exact Mass973.79
IUPAC Name2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)s2)cc1.O=[N+]([O-])c1ccc(Cl)c(-c2nnc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)s2)c1
InChIInChI=1S/C16H11Cl3N4O3S2.C14H6Cl4N4O4S2/c1-8(24)20-11-4-2-9(3-5-11)15-21-22-16(27-15)23-28(25,26)14-12(18)6-10(17)7-13(14)19;15-6-3-10(17)12(11(18)4-6)28(25,26)21-14-20-19-13(27-14)8-5-7(22(23)24)1-2-9(8)16/h2-7H,1H3,(H,20,24)(H,22,23);1-5H,(H,20,21)
InChIKeyAJMYCOWLMOFKJX-UHFFFAOYSA-N
XLogP10.45
TPSA216.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.95
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The IUPAC name of 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (CID 157134911) is 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nnc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)s2)cc1.O=[N+]([O-])c1ccc(Cl)c(-c2nnc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)s2)c1.
What is the InChIKey of 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The InChIKey is AJMYCOWLMOFKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N4O3S2.C14H6Cl4N4O4S2/c1-8(24)20-11-4-2-9(3-5-11)15-21-22-16(27-15)23-28(25,26)14-12(18)6-10(17)7-13(14)19;15-6-3-10(17)12(11(18)4-6)28(25,26)21-14-20-19-13(27-14)8-5-7(22(23)24)1-2-9(8)16/h2-7H,1H3,(H,20,24)(H,22,23);1-5H,(H,20,21).
What are the key properties of 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide has a molecular weight of 977.95 g/mol, XLogP of 10.45, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 157134911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).