2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide

C17H18BrFN2O2S — CID 97236677

IUPAC2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)N[C@H]2CCc3cc(F)ccc32)c1
InChIInChI=1S/C17H18BrFN2O2S/c1-21(2)13-5-7-15(18)17(10-13)24(22,23)20-16-8-3-11-9-12(19)4-6-14(11)16/h4-7,9-10,16,20H,3,8H2,1-2H3/t16-/m0/s1
InChIKeyQMFNGQKNDPKFFU-INIZCTEOSA-N
MW413.31 g/mol
LogP3.62
Rot. Bonds4

About 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide

2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide (PubChem CID 97236677) has the molecular formula C17H18BrFN2O2S and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
PubChem CID97236677
Molecular FormulaC17H18BrFN2O2S
Molecular Weight413.31 g/mol
Exact Mass412.03
IUPAC Name2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)N[C@H]2CCc3cc(F)ccc32)c1
InChIInChI=1S/C17H18BrFN2O2S/c1-21(2)13-5-7-15(18)17(10-13)24(22,23)20-16-8-3-11-9-12(19)4-6-14(11)16/h4-7,9-10,16,20H,3,8H2,1-2H3/t16-/m0/s1
InChIKeyQMFNGQKNDPKFFU-INIZCTEOSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide (CID 97236677) is 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide is CN(C)c1ccc(Br)c(S(=O)(=O)N[C@H]2CCc3cc(F)ccc32)c1.
What is the InChIKey of 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
The InChIKey is QMFNGQKNDPKFFU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18BrFN2O2S/c1-21(2)13-5-7-15(18)17(10-13)24(22,23)20-16-8-3-11-9-12(19)4-6-14(11)16/h4-7,9-10,16,20H,3,8H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide has a molecular weight of 413.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(dimethylamino)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide is sourced from PubChem (CID 97236677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).