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

C17H21ClF2N4O2S2 — CID 134429841

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C17H21ClF2N4O2S2/c1-24(2)15-7-10(19)3-4-13(15)22-14-9-12(20)16(8-11(14)18)28(25,26)23-17-21-5-6-27-17/h5-6,8-10,13,15,22H,3-4,7H2,1-2H3,(H,21,23)/t10-,13-,15-/m0/s1
InChIKeyHDXOETVPMCMIBK-XEGUGMAKSA-N
MW450.96 g/mol
LogP3.97
Rot. Bonds6

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

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134429841) has the molecular formula C17H21ClF2N4O2S2 and a molecular weight of 450.96 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134429841
Molecular FormulaC17H21ClF2N4O2S2
Molecular Weight450.96 g/mol
Exact Mass450.08
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C17H21ClF2N4O2S2/c1-24(2)15-7-10(19)3-4-13(15)22-14-9-12(20)16(8-11(14)18)28(25,26)23-17-21-5-6-27-17/h5-6,8-10,13,15,22H,3-4,7H2,1-2H3,(H,21,23)/t10-,13-,15-/m0/s1
InChIKeyHDXOETVPMCMIBK-XEGUGMAKSA-N
XLogP3.97
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472142
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,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472180
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-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134459172
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-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547
5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438256
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4R)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429842
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429845
5-chloro-2-fluoro-4-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438259

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134429841) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1C[C@@H](F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HDXOETVPMCMIBK-XEGUGMAKSA-N. The full InChI is InChI=1S/C17H21ClF2N4O2S2/c1-24(2)15-7-10(19)3-4-13(15)22-14-9-12(20)16(8-11(14)18)28(25,26)23-17-21-5-6-27-17/h5-6,8-10,13,15,22H,3-4,7H2,1-2H3,(H,21,23)/t10-,13-,15-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 450.96 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134429841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).