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

C19H19ClF2N4O2S2 — CID 130454867

IUPAC5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide
SMILESCN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C19H19ClF2N4O2S2/c1-23-13(7-12-5-3-2-4-6-12)10-24-16-9-15(21)17(8-14(16)20)30(27,28)26-19-25-11-18(22)29-19/h2-6,8-9,11,13,23-24H,7,10H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyMMRHRDWQZADERO-ZDUSSCGKSA-N
MW472.97 g/mol
LogP4.12
Rot. Bonds9

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

5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide (PubChem CID 130454867) has the molecular formula C19H19ClF2N4O2S2 and a molecular weight of 472.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide
PubChem CID130454867
Molecular FormulaC19H19ClF2N4O2S2
Molecular Weight472.97 g/mol
Exact Mass472.06
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide
SMILESCN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C19H19ClF2N4O2S2/c1-23-13(7-12-5-3-2-4-6-12)10-24-16-9-15(21)17(8-14(16)20)30(27,28)26-19-25-11-18(22)29-19/h2-6,8-9,11,13,23-24H,7,10H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyMMRHRDWQZADERO-ZDUSSCGKSA-N
XLogP4.12
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.12
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-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide (CID 130454867) is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide is CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)Cc1ccccc1.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide?
The InChIKey is MMRHRDWQZADERO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClF2N4O2S2/c1-23-13(7-12-5-3-2-4-6-12)10-24-16-9-15(21)17(8-14(16)20)30(27,28)26-19-25-11-18(22)29-19/h2-6,8-9,11,13,23-24H,7,10H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide has a molecular weight of 472.97 g/mol, XLogP of 4.12, 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-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide is sourced from PubChem (CID 130454867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).