2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

C12H13Br2N3O2S2 — CID 63843936

IUPAC2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncsc1CN(C)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H13Br2N3O2S2/c1-7-11(20-6-16-7)5-17(2)21(18,19)12-9(14)3-8(13)4-10(12)15/h3-4,6H,5,15H2,1-2H3
InChIKeyBGWCZZZFKKBUHN-UHFFFAOYSA-N
MW455.20 g/mol
LogP3.38
Rot. Bonds4

About 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 63843936) has the molecular formula C12H13Br2N3O2S2 and a molecular weight of 455.20 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID63843936
Molecular FormulaC12H13Br2N3O2S2
Molecular Weight455.20 g/mol
Exact Mass452.88
IUPAC Name2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncsc1CN(C)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H13Br2N3O2S2/c1-7-11(20-6-16-7)5-17(2)21(18,19)12-9(14)3-8(13)4-10(12)15/h3-4,6H,5,15H2,1-2H3
InChIKeyBGWCZZZFKKBUHN-UHFFFAOYSA-N
XLogP3.38
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,6-dichloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63841886
2-amino-N,3,6-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103171520
5-amino-2,4-difluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63843262
3-amino-4-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63843263
5-amino-N,2,3-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63842918
3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63842225
3-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 55262102
3-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2-sulfonamide
CID 103306091
5-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383229
2-amino-4,6-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61127636
4-hydrazinyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63837844
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-2-sulfonamide
CID 63822516

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 63843936) is 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is Cc1ncsc1CN(C)S(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is BGWCZZZFKKBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2S2/c1-7-11(20-6-16-7)5-17(2)21(18,19)12-9(14)3-8(13)4-10(12)15/h3-4,6H,5,15H2,1-2H3.
What are the key properties of 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 455.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63843936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).