N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide

C13H13BrFNO3S2 — CID 102919792

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1cc(F)ccc1CO
InChIInChI=1S/C13H13BrFNO3S2/c1-16(6-12-4-10(14)8-20-12)21(18,19)13-5-11(15)3-2-9(13)7-17/h2-5,8,17H,6-7H2,1H3
InChIKeyZMASPEZUNJOWMA-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.96
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide

N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide (PubChem CID 102919792) has the molecular formula C13H13BrFNO3S2 and a molecular weight of 394.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
PubChem CID102919792
Molecular FormulaC13H13BrFNO3S2
Molecular Weight394.29 g/mol
Exact Mass392.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1cc(F)ccc1CO
InChIInChI=1S/C13H13BrFNO3S2/c1-16(6-12-4-10(14)8-20-12)21(18,19)13-5-11(15)3-2-9(13)7-17/h2-5,8,17H,6-7H2,1H3
InChIKeyZMASPEZUNJOWMA-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 102919721
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
CID 102919704
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 63420338
2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
CID 60951029
N-(cyclobutylmethyl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919837
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697383
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79899809
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
CID 80628355
N-(3,3-dimethylbutan-2-yl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919803
2-(aminomethyl)-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 102920365
5-fluoro-2-(hydroxymethyl)-N,N-dipropylbenzenesulfonamide
CID 102919677
N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide
CID 47318833

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide (CID 102919792) is N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide is CN(Cc1cc(Br)cs1)S(=O)(=O)c1cc(F)ccc1CO.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide?
The InChIKey is ZMASPEZUNJOWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S2/c1-16(6-12-4-10(14)8-20-12)21(18,19)13-5-11(15)3-2-9(13)7-17/h2-5,8,17H,6-7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide?
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide has a molecular weight of 394.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 102919792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).