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

C19H20ClFN4O2S2 — CID 130454857

IUPAC5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C19H20ClFN4O2S2/c1-22-14(9-13-5-3-2-4-6-13)12-24-17-11-16(21)18(10-15(17)20)29(26,27)25-19-23-7-8-28-19/h2-8,10-11,14,22,24H,9,12H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyOLOGRHLRZXKPOT-AWEZNQCLSA-N
MW454.98 g/mol
LogP3.98
Rot. Bonds9

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

5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 130454857) has the molecular formula C19H20ClFN4O2S2 and a molecular weight of 454.98 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID130454857
Molecular FormulaC19H20ClFN4O2S2
Molecular Weight454.98 g/mol
Exact Mass454.07
IUPAC Name5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C19H20ClFN4O2S2/c1-22-14(9-13-5-3-2-4-6-13)12-24-17-11-16(21)18(10-15(17)20)29(26,27)25-19-23-7-8-28-19/h2-8,10-11,14,22,24H,9,12H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyOLOGRHLRZXKPOT-AWEZNQCLSA-N
XLogP3.98
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 130454857) is 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OLOGRHLRZXKPOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S2/c1-22-14(9-13-5-3-2-4-6-13)12-24-17-11-16(21)18(10-15(17)20)29(26,27)25-19-23-7-8-28-19/h2-8,10-11,14,22,24H,9,12H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 454.98 g/mol, XLogP of 3.98, 9 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-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 130454857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).