5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide

C15H15BrF2N2O2S2 — CID 100667743

IUPAC5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)sc1Br
InChIInChI=1S/C15H15BrF2N2O2S2/c1-9-4-14(23-15(9)16)24(21,22)19-12-3-2-10-6-20(8-13(17)18)7-11(10)5-12/h2-5,13,19H,6-8H2,1H3
InChIKeyRZJPSOSVMPJSTL-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.20
Rot. Bonds5

About 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide

5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide (PubChem CID 100667743) has the molecular formula C15H15BrF2N2O2S2 and a molecular weight of 437.33 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide
PubChem CID100667743
Molecular FormulaC15H15BrF2N2O2S2
Molecular Weight437.33 g/mol
Exact Mass435.97
IUPAC Name5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)sc1Br
InChIInChI=1S/C15H15BrF2N2O2S2/c1-9-4-14(23-15(9)16)24(21,22)19-12-3-2-10-6-20(8-13(17)18)7-11(10)5-12/h2-5,13,19H,6-8H2,1H3
InChIKeyRZJPSOSVMPJSTL-UHFFFAOYSA-N
XLogP4.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)thiophene-2-sulfonamide
CID 2823625
4-bromo-2,5-dichloro-N-[3-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
CID 88282462
N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide
CID 91080517
N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide;hydrochloride
CID 140544082
4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
CID 142896524
5-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 60705428
3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 61062874
5-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 79998352
5-bromo-4-methyl-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 79998359
4-[[(5-Bromothiophen-3-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117609
4-[[(4-Bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117613
[5-Bromo-4-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]thiophen-2-yl]methanamine
CID 103504255

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide (CID 100667743) is 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)sc1Br.
What is the InChIKey of 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide?
The InChIKey is RZJPSOSVMPJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF2N2O2S2/c1-9-4-14(23-15(9)16)24(21,22)19-12-3-2-10-6-20(8-13(17)18)7-11(10)5-12/h2-5,13,19H,6-8H2,1H3.
What are the key properties of 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide?
5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide has a molecular weight of 437.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 100667743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).