5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H26ClFN4O2S2 — CID 134477143

IUPAC5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C
InChIInChI=1S/C19H26ClFN4O2S2/c1-18(2)10-12(11-19(3,4)25(18)5)23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-6-7-28-17/h6-9,12,23H,10-11H2,1-5H3,(H,22,24)
InChIKeyKOZQVDNHYNYMCA-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.80
Rot. Bonds5

About 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477143) has the molecular formula C19H26ClFN4O2S2 and a molecular weight of 461.03 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477143
Molecular FormulaC19H26ClFN4O2S2
Molecular Weight461.03 g/mol
Exact Mass460.12
IUPAC Name5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C
InChIInChI=1S/C19H26ClFN4O2S2/c1-18(2)10-12(11-19(3,4)25(18)5)23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-6-7-28-17/h6-9,12,23H,10-11H2,1-5H3,(H,22,24)
InChIKeyKOZQVDNHYNYMCA-UHFFFAOYSA-N
XLogP4.80
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585452
5-chloro-4-[[(8R)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 91666645
Nav1.7-IN-3
CID 118112300
5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109014
5-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109161
5-chloro-4-[[(8S)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109201
5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109302
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 118109319
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109356
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109371
5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112295
4-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-2-(methylamino)propyl]amino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454767

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477143) is 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C.
What is the InChIKey of 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KOZQVDNHYNYMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O2S2/c1-18(2)10-12(11-19(3,4)25(18)5)23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-6-7-28-17/h6-9,12,23H,10-11H2,1-5H3,(H,22,24).
What are the key properties of 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 461.03 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).