N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

C16H12BrN3O4S2 — CID 3980617

IUPACN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCc1sc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O4S2/c1-10-15(11-5-7-12(17)8-6-11)18-16(25-10)19-26(23,24)14-4-2-3-13(9-14)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyCJXIHFXRIUPYED-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.59
Rot. Bonds5

About N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 3980617) has the molecular formula C16H12BrN3O4S2 and a molecular weight of 454.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
PubChem CID3980617
Molecular FormulaC16H12BrN3O4S2
Molecular Weight454.33 g/mol
Exact Mass452.95
IUPAC NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCc1sc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O4S2/c1-10-15(11-5-7-12(17)8-6-11)18-16(25-10)19-26(23,24)14-4-2-3-13(9-14)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyCJXIHFXRIUPYED-UHFFFAOYSA-N
XLogP4.59
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbenzenesulfonamide
CID 60675416

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (CID 3980617) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is Cc1sc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is CJXIHFXRIUPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O4S2/c1-10-15(11-5-7-12(17)8-6-11)18-16(25-10)19-26(23,24)14-4-2-3-13(9-14)20(21)22/h2-9H,1H3,(H,18,19).
What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 454.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3980617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).