N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide

C13H13BrFNO3S2 — CID 106044406

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(Br)s1)c1ccc(F)c(CO)c1
InChIInChI=1S/C13H13BrFNO3S2/c14-13-4-1-10(20-13)5-6-16-21(18,19)11-2-3-12(15)9(7-11)8-17/h1-4,7,16-17H,5-6,8H2
InChIKeyCQJFZLCWPFQVHX-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.66
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide

N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide (PubChem CID 106044406) has the molecular formula C13H13BrFNO3S2 and a molecular weight of 394.29 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
PubChem CID106044406
Molecular FormulaC13H13BrFNO3S2
Molecular Weight394.29 g/mol
Exact Mass392.95
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(Br)s1)c1ccc(F)c(CO)c1
InChIInChI=1S/C13H13BrFNO3S2/c14-13-4-1-10(20-13)5-6-16-21(18,19)11-2-3-12(15)9(7-11)8-17/h1-4,7,16-17H,5-6,8H2
InChIKeyCQJFZLCWPFQVHX-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
CID 106035186
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106035121
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzenesulfonamide
CID 104868385
N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide
CID 106044499
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151
5-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,3-difluorobenzenesulfonamide
CID 106035077
N-[2-(5-acetylthiophen-2-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 91817409
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(methylamino)pyrimidine-5-sulfonamide
CID 106049811
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106095235
N-[2-(5-bromothiophen-2-yl)ethyl]-6-(ethylamino)pyridine-3-sulfonamide
CID 106049801
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106035109

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide (CID 106044406) is N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide is O=S(=O)(NCCc1ccc(Br)s1)c1ccc(F)c(CO)c1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide?
The InChIKey is CQJFZLCWPFQVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S2/c14-13-4-1-10(20-13)5-6-16-21(18,19)11-2-3-12(15)9(7-11)8-17/h1-4,7,16-17H,5-6,8H2.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide has a molecular weight of 394.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 106044406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).