3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

C13H15BrN2O3S2 — CID 81480596

IUPAC3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N(C)Cc1cscn1
InChIInChI=1S/C13H15BrN2O3S2/c1-9-12(14)3-10(6-17)4-13(9)21(18,19)16(2)5-11-7-20-8-15-11/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyHSQPXBQCUZNTJW-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.53
Rot. Bonds5

About 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 81480596) has the molecular formula C13H15BrN2O3S2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
PubChem CID81480596
Molecular FormulaC13H15BrN2O3S2
Molecular Weight391.31 g/mol
Exact Mass389.97
IUPAC Name3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N(C)Cc1cscn1
InChIInChI=1S/C13H15BrN2O3S2/c1-9-12(14)3-10(6-17)4-13(9)21(18,19)16(2)5-11-7-20-8-15-11/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyHSQPXBQCUZNTJW-UHFFFAOYSA-N
XLogP2.53
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 81488572
4-chloro-2-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 47076190
3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81481714
4-(aminomethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 55012270
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
3-amino-1-ethyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-4-sulfonamide
CID 55013803
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488713
3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
CID 81479869
[3-fluoro-5-[methyl(1,3-thiazol-4-ylmethyl)amino]phenyl]methanol
CID 106529830
methyl 4-methyl-3-[methyl(1,3-thiazol-4-ylmethyl)sulfamoyl]thiophene-2-carboxylate
CID 102748594
N-methyl-4-(propylamino)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 62145861

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (CID 81480596) is 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is Cc1c(Br)cc(CO)cc1S(=O)(=O)N(C)Cc1cscn1.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is HSQPXBQCUZNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S2/c1-9-12(14)3-10(6-17)4-13(9)21(18,19)16(2)5-11-7-20-8-15-11/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 391.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81480596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).