2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C18H16F3N3O3S2 — CID 134585975

IUPAC2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1
InChIInChI=1S/C18H16F3N3O3S2/c1-10(13-7-12(27-2)3-4-14(13)19)23-11-5-15(20)18(16(21)6-11)29(25,26)24-17-8-28-9-22-17/h3-10,23-24H,1-2H3/t10-/m0/s1
InChIKeyQYTIKFWKCOVLGN-JTQLQIEISA-N
MW443.47 g/mol
LogP4.54
Rot. Bonds7

About 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585975) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585975
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC Name2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1
InChIInChI=1S/C18H16F3N3O3S2/c1-10(13-7-12(27-2)3-4-14(13)19)23-11-5-15(20)18(16(21)6-11)29(25,26)24-17-8-28-9-22-17/h3-10,23-24H,1-2H3/t10-/m0/s1
InChIKeyQYTIKFWKCOVLGN-JTQLQIEISA-N
XLogP4.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134586372
4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701383
4-[(2-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701391
4-[(2-hydroxy-5-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701400
4-[(2,3-dimethoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701401
4-[(3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701447
US10246453, Example 119
CID 132141514
US10246453, Example 313
CID 132141702
US10246453, Example 291
CID 132142175
US11174268, Example 234
CID 134585175
US11174268, Example 326
CID 134585434
US11174268, Example 209
CID 134585450

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585975) is 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1.
What is the InChIKey of 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is QYTIKFWKCOVLGN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c1-10(13-7-12(27-2)3-4-14(13)19)23-11-5-15(20)18(16(21)6-11)29(25,26)24-17-8-28-9-22-17/h3-10,23-24H,1-2H3/t10-/m0/s1.
What are the key properties of 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 443.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).