5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H22BrFN4O2S2 — CID 134438232

IUPAC5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C17H22BrFN4O2S2/c1-23(2)15-6-4-3-5-13(15)21-14-10-12(19)16(9-11(14)18)27(24,25)22-17-20-7-8-26-17/h7-10,13,15,21H,3-6H2,1-2H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyAYQWPUSVOGEMJI-ZFWWWQNUSA-N
MW477.43 g/mol
LogP4.13
Rot. Bonds6

About 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438232) has the molecular formula C17H22BrFN4O2S2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438232
Molecular FormulaC17H22BrFN4O2S2
Molecular Weight477.43 g/mol
Exact Mass476.04
IUPAC Name5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C17H22BrFN4O2S2/c1-23(2)15-6-4-3-5-13(15)21-14-10-12(19)16(9-11(14)18)27(24,25)22-17-20-7-8-26-17/h7-10,13,15,21H,3-6H2,1-2H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyAYQWPUSVOGEMJI-ZFWWWQNUSA-N
XLogP4.13
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438232) is 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br.
What is the InChIKey of 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is AYQWPUSVOGEMJI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22BrFN4O2S2/c1-23(2)15-6-4-3-5-13(15)21-14-10-12(19)16(9-11(14)18)27(24,25)22-17-20-7-8-26-17/h7-10,13,15,21H,3-6H2,1-2H3,(H,20,22)/t13-,15-/m0/s1.
What are the key properties of 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 477.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).