3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide

C9H5BrClN3O4S2 — CID 106611531

IUPAC3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cnc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C9H5BrClN3O4S2/c10-6-3-5(1-2-7(6)11)20(17,18)13-9-12-4-8(19-9)14(15)16/h1-4H,(H,12,13)
InChIKeyMJRXPWGCFWMBLJ-UHFFFAOYSA-N
MW398.65 g/mol
LogP3.27
Rot. Bonds4

About 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide

3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 106611531) has the molecular formula C9H5BrClN3O4S2 and a molecular weight of 398.65 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID106611531
Molecular FormulaC9H5BrClN3O4S2
Molecular Weight398.65 g/mol
Exact Mass396.86
IUPAC Name3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cnc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C9H5BrClN3O4S2/c10-6-3-5(1-2-7(6)11)20(17,18)13-9-12-4-8(19-9)14(15)16/h1-4H,(H,12,13)
InChIKeyMJRXPWGCFWMBLJ-UHFFFAOYSA-N
XLogP3.27
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5,6-dichloro-N-(5-nitro-1,3-thiazol-2-yl)pyridine-3-sulfonamide
CID 64607449
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 60785749
N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide
CID 60783868
4-bromo-3-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 81307785
N-(6-amino-3-pyridinyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106606554
4-bromo-N-(5-bromo-1,3-thiazol-2-yl)-3-fluorobenzenesulfonamide
CID 107649952
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 10810971
2,5-dichloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 5157232
3-bromo-4-chloro-N-[6-(dimethylamino)-3-pyridinyl]benzenesulfonamide
CID 106611697
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
4-[[2-methyl-7-(trifluoromethyl)quinolin-4-yl]amino]-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
CID 23477069
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide (CID 106611531) is 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1cnc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)s1.
What is the InChIKey of 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MJRXPWGCFWMBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O4S2/c10-6-3-5(1-2-7(6)11)20(17,18)13-9-12-4-8(19-9)14(15)16/h1-4H,(H,12,13).
What are the key properties of 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 398.65 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 106611531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).