5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

C12H14BrN3O2S2 — CID 114364644

IUPAC5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCc2nccs2)c1Br
InChIInChI=1S/C12H14BrN3O2S2/c1-8-4-9(6-14)5-10(12(8)13)20(17,18)16-7-11-15-2-3-19-11/h2-5,16H,6-7,14H2,1H3
InChIKeyUJKDSZMIUBNBFM-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.15
Rot. Bonds5

About 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (PubChem CID 114364644) has the molecular formula C12H14BrN3O2S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
PubChem CID114364644
Molecular FormulaC12H14BrN3O2S2
Molecular Weight376.30 g/mol
Exact Mass374.97
IUPAC Name5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCc2nccs2)c1Br
InChIInChI=1S/C12H14BrN3O2S2/c1-8-4-9(6-14)5-10(12(8)13)20(17,18)16-7-11-15-2-3-19-11/h2-5,16H,6-7,14H2,1H3
InChIKeyUJKDSZMIUBNBFM-UHFFFAOYSA-N
XLogP2.15
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
5-amino-4-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114625413
5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013548
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110738865
2-methoxy-4,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440479
2-(aminomethyl)-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 102920624
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61074119
3,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110446621
4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline
CID 103579715
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (CID 114364644) is 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is Cc1cc(CN)cc(S(=O)(=O)NCc2nccs2)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The InChIKey is UJKDSZMIUBNBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S2/c1-8-4-9(6-14)5-10(12(8)13)20(17,18)16-7-11-15-2-3-19-11/h2-5,16H,6-7,14H2,1H3.
What are the key properties of 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide has a molecular weight of 376.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114364644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).