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

C17H21ClFN3O3S2 — CID 134438256

IUPAC5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C17H21ClFN3O3S2/c1-22(2)13-5-3-4-6-14(13)25-15-10-12(19)16(9-11(15)18)27(23,24)21-17-20-7-8-26-17/h7-10,13-14H,3-6H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyLJKOAOPGADQUOU-KBPBESRZSA-N
MW433.96 g/mol
LogP3.99
Rot. Bonds6

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

5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438256) has the molecular formula C17H21ClFN3O3S2 and a molecular weight of 433.96 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438256
Molecular FormulaC17H21ClFN3O3S2
Molecular Weight433.96 g/mol
Exact Mass433.07
IUPAC Name5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C17H21ClFN3O3S2/c1-22(2)13-5-3-4-6-14(13)25-15-10-12(19)16(9-11(15)18)27(23,24)21-17-20-7-8-26-17/h7-10,13-14H,3-6H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyLJKOAOPGADQUOU-KBPBESRZSA-N
XLogP3.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
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-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429841
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706
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-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-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472104
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
4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602299
N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide
CID 167488725
5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586086
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438256) is 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LJKOAOPGADQUOU-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21ClFN3O3S2/c1-22(2)13-5-3-4-6-14(13)25-15-10-12(19)16(9-11(15)18)27(23,24)21-17-20-7-8-26-17/h7-10,13-14H,3-6H2,1-2H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 433.96 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).