N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline

C13H13BrFNO2S2 — CID 102832900

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCc1sc(CNc2cc(S(C)(=O)=O)ccc2F)cc1Br
InChIInChI=1S/C13H13BrFNO2S2/c1-8-11(14)5-9(19-8)7-16-13-6-10(20(2,17)18)3-4-12(13)15/h3-6,16H,7H2,1-2H3
InChIKeyZSRCSKVWLASEAG-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.97
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 102832900) has the molecular formula C13H13BrFNO2S2 and a molecular weight of 378.29 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID102832900
Molecular FormulaC13H13BrFNO2S2
Molecular Weight378.29 g/mol
Exact Mass376.96
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCc1sc(CNc2cc(S(C)(=O)=O)ccc2F)cc1Br
InChIInChI=1S/C13H13BrFNO2S2/c1-8-11(14)5-9(19-8)7-16-13-6-10(20(2,17)18)3-4-12(13)15/h3-6,16H,7H2,1-2H3
InChIKeyZSRCSKVWLASEAG-UHFFFAOYSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 62084829
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 102833199
5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile
CID 79613842
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 115937982
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43717698
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643706

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 102832900) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline is Cc1sc(CNc2cc(S(C)(=O)=O)ccc2F)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is ZSRCSKVWLASEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2S2/c1-8-11(14)5-9(19-8)7-16-13-6-10(20(2,17)18)3-4-12(13)15/h3-6,16H,7H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 378.29 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 102832900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).