5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C8H6ClN5O6S3 — CID 10810971

IUPAC5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C8H6ClN5O6S3/c9-5-2-1-4(3-6(5)14(15)16)23(19,20)13-7-11-12-8(21-7)22(10,17)18/h1-3H,(H,11,13)(H2,10,17,18)
InChIKeyTVXIRRUAMKXIHC-UHFFFAOYSA-N
MW399.82 g/mol
LogP0.55
Rot. Bonds5

About 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10810971) has the molecular formula C8H6ClN5O6S3 and a molecular weight of 399.82 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10810971
Molecular FormulaC8H6ClN5O6S3
Molecular Weight399.82 g/mol
Exact Mass398.92
IUPAC Name5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C8H6ClN5O6S3/c9-5-2-1-4(3-6(5)14(15)16)23(19,20)13-7-11-12-8(21-7)22(10,17)18/h1-3H,(H,11,13)(H2,10,17,18)
InChIKeyTVXIRRUAMKXIHC-UHFFFAOYSA-N
XLogP0.55
TPSA175.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 50.55
H-Bond Donors ≤ 52
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

4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108780347
[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
CID 65214693
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780
3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
CID 106611531
5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 10793062
3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 115869758
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
4-chloro-N-(3-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
CID 43217809

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10810971) is 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is TVXIRRUAMKXIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O6S3/c9-5-2-1-4(3-6(5)14(15)16)23(19,20)13-7-11-12-8(21-7)22(10,17)18/h1-3H,(H,11,13)(H2,10,17,18).
What are the key properties of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 399.82 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10810971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).