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

C16H14ClFN4O2S2 — CID 134598642

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccnc1
InChIInChI=1S/C16H14ClFN4O2S2/c1-10(11-3-2-4-19-9-11)21-14-8-13(18)15(7-12(14)17)26(23,24)22-16-20-5-6-25-16/h2-10,21H,1H3,(H,20,22)/t10-/m0/s1
InChIKeyQTEMPVGNCZGUQZ-JTQLQIEISA-N
MW412.90 g/mol
LogP4.30
Rot. Bonds6

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

5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134598642) has the molecular formula C16H14ClFN4O2S2 and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134598642
Molecular FormulaC16H14ClFN4O2S2
Molecular Weight412.90 g/mol
Exact Mass412.02
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccnc1
InChIInChI=1S/C16H14ClFN4O2S2/c1-10(11-3-2-4-19-9-11)21-14-8-13(18)15(7-12(14)17)26(23,24)22-16-20-5-6-25-16/h2-10,21H,1H3,(H,20,22)/t10-/m0/s1
InChIKeyQTEMPVGNCZGUQZ-JTQLQIEISA-N
XLogP4.30
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134598642) is 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccnc1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is QTEMPVGNCZGUQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClFN4O2S2/c1-10(11-3-2-4-19-9-11)21-14-8-13(18)15(7-12(14)17)26(23,24)22-16-20-5-6-25-16/h2-10,21H,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 4.30, 6 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-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134598642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).