3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide

C13H19BrN2O2S2 — CID 114379946

IUPAC3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCC1CCCCS1
InChIInChI=1S/C13H19BrN2O2S2/c1-9-12(15)6-10(14)7-13(9)20(17,18)16-8-11-4-2-3-5-19-11/h6-7,11,16H,2-5,8,15H2,1H3
InChIKeyODRWIIZYJFAJEN-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.90
Rot. Bonds4

About 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide

3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide (PubChem CID 114379946) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
PubChem CID114379946
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCC1CCCCS1
InChIInChI=1S/C13H19BrN2O2S2/c1-9-12(15)6-10(14)7-13(9)20(17,18)16-8-11-4-2-3-5-19-11/h6-7,11,16H,2-5,8,15H2,1H3
InChIKeyODRWIIZYJFAJEN-UHFFFAOYSA-N
XLogP2.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-bromo-2-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 65518952
5-amino-3-bromo-2-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80595212
5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726436
5-amino-3-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-2-fluorobenzenesulfonamide
CID 105812163
5-amino-3-bromo-2-fluoro-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 105812513
5-amino-3-bromo-2-fluoro-N-(6-methylsulfanylhexyl)benzenesulfonamide
CID 105887110
5-amino-3-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 105905325
3-amino-5-bromo-2-methyl-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 105926858
3-amino-5-bromo-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106289480
3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106425771
3-amino-5-bromo-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
CID 114378569
3-amino-5-bromo-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 114378585

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide (CID 114379946) is 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCC1CCCCS1.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide?
The InChIKey is ODRWIIZYJFAJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-9-12(15)6-10(14)7-13(9)20(17,18)16-8-11-4-2-3-5-19-11/h6-7,11,16H,2-5,8,15H2,1H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide has a molecular weight of 379.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114379946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).