N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide

C12H10BrF2NO3S2 — CID 105117635

IUPACN-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1sccc1Br)c1cc(CO)cc(F)c1F
InChIInChI=1S/C12H10BrF2NO3S2/c13-8-1-2-20-10(8)5-16-21(18,19)11-4-7(6-17)3-9(14)12(11)15/h1-4,16-17H,5-6H2
InChIKeyWJBGTBFQTYOTKY-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.76
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide

N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide (PubChem CID 105117635) has the molecular formula C12H10BrF2NO3S2 and a molecular weight of 398.25 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
PubChem CID105117635
Molecular FormulaC12H10BrF2NO3S2
Molecular Weight398.25 g/mol
Exact Mass396.93
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1sccc1Br)c1cc(CO)cc(F)c1F
InChIInChI=1S/C12H10BrF2NO3S2/c13-8-1-2-20-10(8)5-16-21(18,19)11-4-7(6-17)3-9(14)12(11)15/h1-4,16-17H,5-6H2
InChIKeyWJBGTBFQTYOTKY-UHFFFAOYSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81480783
3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide
CID 103077587
N-[(3-bromothiophen-2-yl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088311
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
2,4-dibromo-N-[(3-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 78983691
2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 105117623
N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 79471456
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide
CID 105122394
2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
CID 106002047
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
N-[(2,4-difluorophenyl)methyl]-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106055204
N-[5-[(3-bromothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
CID 115380061

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide (CID 105117635) is N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide is O=S(=O)(NCc1sccc1Br)c1cc(CO)cc(F)c1F.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide?
The InChIKey is WJBGTBFQTYOTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO3S2/c13-8-1-2-20-10(8)5-16-21(18,19)11-4-7(6-17)3-9(14)12(11)15/h1-4,16-17H,5-6H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide?
N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide has a molecular weight of 398.25 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 105117635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).