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

C16H20ClFN4O2S2 — CID 134458839

IUPAC5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H]1CCCCC1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H20ClFN4O2S2/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
InChIKeyCEZDJJIWCMDYCV-UEWDXFNNSA-N
MW418.95 g/mol
LogP3.68
Rot. Bonds6

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

5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134458839) has the molecular formula C16H20ClFN4O2S2 and a molecular weight of 418.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134458839
Molecular FormulaC16H20ClFN4O2S2
Molecular Weight418.95 g/mol
Exact Mass418.07
IUPAC Name5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H]1CCCCC1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H20ClFN4O2S2/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
InChIKeyCEZDJJIWCMDYCV-UEWDXFNNSA-N
XLogP3.68
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-fluoro-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472142
5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438239
5-chloro-2-fluoro-4-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438259
5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134459172
4-[[(1S,2S)-2-(6-azaspiro[2.5]octan-6-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429630
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429841
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438274
5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429675
5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472104
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134458839) is 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN[C@H]1CCCCC1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CEZDJJIWCMDYCV-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S2/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-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134458839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).