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

C16H20BrFN4O2S2 — CID 134438290

IUPAC5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C16H20BrFN4O2S2/c1-19-12-4-2-3-5-13(12)21-14-9-11(18)15(8-10(14)17)26(23,24)22-16-20-6-7-25-16/h6-9,12-13,19,21H,2-5H2,1H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyIRBKDUAKDDHCDB-STQMWFEESA-N
MW463.40 g/mol
LogP3.79
Rot. Bonds6

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

5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438290) has the molecular formula C16H20BrFN4O2S2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438290
Molecular FormulaC16H20BrFN4O2S2
Molecular Weight463.40 g/mol
Exact Mass462.02
IUPAC Name5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br
InChIInChI=1S/C16H20BrFN4O2S2/c1-19-12-4-2-3-5-13(12)21-14-9-11(18)15(8-10(14)17)26(23,24)22-16-20-6-7-25-16/h6-9,12-13,19,21H,2-5H2,1H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyIRBKDUAKDDHCDB-STQMWFEESA-N
XLogP3.79
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438290) is 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is IRBKDUAKDDHCDB-STQMWFEESA-N. The full InChI is InChI=1S/C16H20BrFN4O2S2/c1-19-12-4-2-3-5-13(12)21-14-9-11(18)15(8-10(14)17)26(23,24)22-16-20-6-7-25-16/h6-9,12-13,19,21H,2-5H2,1H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 463.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).