5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide

C13H19BrN2O2S2 — CID 106084552

IUPAC5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NC2CCSCC2)c1Br
InChIInChI=1S/C13H19BrN2O2S2/c1-9-6-10(8-15)7-12(13(9)14)20(17,18)16-11-2-4-19-5-3-11/h6-7,11,16H,2-5,8,15H2,1H3
InChIKeyYFFYKEDHANKXGS-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.39
Rot. Bonds4

About 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide

5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide (PubChem CID 106084552) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
PubChem CID106084552
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NC2CCSCC2)c1Br
InChIInChI=1S/C13H19BrN2O2S2/c1-9-6-10(8-15)7-12(13(9)14)20(17,18)16-11-2-4-19-5-3-11/h6-7,11,16H,2-5,8,15H2,1H3
InChIKeyYFFYKEDHANKXGS-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-bromo-3-methyl-N-(2-methylsulfanylcyclopentyl)benzenesulfonamide
CID 106091811
5-(aminomethyl)-2-methoxy-N-(thian-4-yl)benzenesulfonamide
CID 106084299
5-(aminomethyl)-2-bromo-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106066144
5-(aminomethyl)-2,3-dimethyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025455
4-(aminomethyl)-N-(thian-4-yl)thiophene-2-sulfonamide
CID 106084527
3-(aminomethyl)-4-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084469
5-(aminomethyl)-2-bromo-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075431
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377
5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 106086279
2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551902
5-(aminomethyl)-2-bromo-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106063379
5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106080773

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide (CID 106084552) is 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide is Cc1cc(CN)cc(S(=O)(=O)NC2CCSCC2)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide?
The InChIKey is YFFYKEDHANKXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-9-6-10(8-15)7-12(13(9)14)20(17,18)16-11-2-4-19-5-3-11/h6-7,11,16H,2-5,8,15H2,1H3.
What are the key properties of 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide has a molecular weight of 379.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide is sourced from PubChem (CID 106084552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).