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

C9H5BrClN3O4S2 — CID 60783868

IUPACN-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncc(Br)s2)c(Cl)c1
InChIInChI=1S/C9H5BrClN3O4S2/c10-8-4-12-9(19-8)13-20(17,18)7-2-1-5(14(15)16)3-6(7)11/h1-4H,(H,12,13)
InChIKeyCAIVAJPTQGIZCD-UHFFFAOYSA-N
MW398.65 g/mol
LogP3.27
Rot. Bonds4

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

N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide (PubChem CID 60783868) has the molecular formula C9H5BrClN3O4S2 and a molecular weight of 398.65 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide
PubChem CID60783868
Molecular FormulaC9H5BrClN3O4S2
Molecular Weight398.65 g/mol
Exact Mass396.86
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncc(Br)s2)c(Cl)c1
InChIInChI=1S/C9H5BrClN3O4S2/c10-8-4-12-9(19-8)13-20(17,18)7-2-1-5(14(15)16)3-6(7)11/h1-4H,(H,12,13)
InChIKeyCAIVAJPTQGIZCD-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-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 62146498
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211
2-chloro-N-(4-chloro-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 115687701
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 60785749
2,5-dichloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 5157232
4-bromo-2-chloro-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 7510436
3-bromo-4-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
CID 106611531
2-chloro-N-(4-ethyl-1H-pyrazol-5-yl)-4-nitrobenzenesulfonamide
CID 104620991
N-(5-bromo-2-pyridinyl)-2-chloro-5-nitrobenzenesulfonamide
CID 43389509
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxybenzenesulfonamide
CID 60785748
4-amino-2-chloro-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 29294416
4-bromo-N-(5-bromo-1,3-thiazol-2-yl)-3-fluorobenzenesulfonamide
CID 107649952

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide (CID 60783868) is N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncc(Br)s2)c(Cl)c1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide?
The InChIKey is CAIVAJPTQGIZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O4S2/c10-8-4-12-9(19-8)13-20(17,18)7-2-1-5(14(15)16)3-6(7)11/h1-4H,(H,12,13).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide?
N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide 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 N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 60783868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).