N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide

C13H10BrN3O2S2 — CID 91681034

IUPACN-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESNc1nc2c(Br)cc(NS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C13H10BrN3O2S2/c14-10-6-8(7-11-12(10)16-13(15)20-11)17-21(18,19)9-4-2-1-3-5-9/h1-7,17H,(H2,15,16)
InChIKeyIXZIRBSQZONYOX-UHFFFAOYSA-N
MW384.28 g/mol
LogP3.44
Rot. Bonds3

About N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide

N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 91681034) has the molecular formula C13H10BrN3O2S2 and a molecular weight of 384.28 g/mol. Its IUPAC name is N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID91681034
Molecular FormulaC13H10BrN3O2S2
Molecular Weight384.28 g/mol
Exact Mass382.94
IUPAC NameN-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESNc1nc2c(Br)cc(NS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C13H10BrN3O2S2/c14-10-6-8(7-11-12(10)16-13(15)20-11)17-21(18,19)9-4-2-1-3-5-9/h1-7,17H,(H2,15,16)
InChIKeyIXZIRBSQZONYOX-UHFFFAOYSA-N
XLogP3.44
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 91680546
(E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide
CID 91680996
2-amino-N-(4-methylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 91679872
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
2-fluoroethanamine;N-phenylbenzenesulfonamide
CID 175323476
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N-[3,5-dichloro-4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]benzenesulfonamide
CID 90708185
N-(4-amino-3-bromophenyl)-4-chlorobenzenesulfonamide
CID 82861438
5-(benzenesulfonyl)-1,3-benzothiazol-2-amine
CID 23166449
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 684183
4-(benzenesulfonamido)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 24636272

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 91681034) is N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide is Nc1nc2c(Br)cc(NS(=O)(=O)c3ccccc3)cc2s1.
What is the InChIKey of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is IXZIRBSQZONYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S2/c14-10-6-8(7-11-12(10)16-13(15)20-11)17-21(18,19)9-4-2-1-3-5-9/h1-7,17H,(H2,15,16).
What are the key properties of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide?
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 384.28 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 91681034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).