5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H20ClFN4O2S2 — CID 134477147

IUPAC5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNCC2)cc1F
InChIInChI=1S/C16H20ClFN4O2S2/c17-12-9-15(26(23,24)22-16-21-7-8-25-16)13(18)10-14(12)20-6-3-11-1-4-19-5-2-11/h7-11,19-20H,1-6H2,(H,21,22)
InChIKeyWKPWFCICJIJNDA-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.54
Rot. Bonds7

About 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477147) has the molecular formula C16H20ClFN4O2S2 and a molecular weight of 418.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477147
Molecular FormulaC16H20ClFN4O2S2
Molecular Weight418.95 g/mol
Exact Mass418.07
IUPAC Name5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNCC2)cc1F
InChIInChI=1S/C16H20ClFN4O2S2/c17-12-9-15(26(23,24)22-16-21-7-8-25-16)13(18)10-14(12)20-6-3-11-1-4-19-5-2-11/h7-11,19-20H,1-6H2,(H,21,22)
InChIKeyWKPWFCICJIJNDA-UHFFFAOYSA-N
XLogP3.54
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.54
H-Bond Donors ≤ 53
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-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477147) is 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNCC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WKPWFCICJIJNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S2/c17-12-9-15(26(23,24)22-16-21-7-8-25-16)13(18)10-14(12)20-6-3-11-1-4-19-5-2-11/h7-11,19-20H,1-6H2,(H,21,22).
What are the key properties of 5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 3.54, 7 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-(2-piperidin-4-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).