N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C19H20ClF3N2O6S — CID 22287435

About N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287435) has the molecular formula C19H20ClF3N2O6S and a molecular weight of 496.89 g/mol. Its IUPAC name is N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• PubChem CID: 22287435
• Molecular Formula: C19H20ClF3N2O6S
• Molecular Weight: 496.89 g/mol
• Exact Mass: 496.07
• IUPAC Name: N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• SMILES: CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(CO)CO)cc2)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H20ClF3N2O6S/c1-18(29,19(21,22)23)17(28)25-16-7-6-14(8-15(16)20)32(30,31)13-4-2-11(3-5-13)24-12(9-26)10-27/h2-8,12,24,26-27,29H,9-10H2,1H3,(H,25,28)
• InChIKey: DRRRZSRFBOHENI-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.89
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287435) is N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(CO)CO)cc2)cc1Cl)C(F)(F)F.

What is the InChIKey of N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The InChIKey is DRRRZSRFBOHENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O6S/c1-18(29,19(21,22)23)17(28)25-16-7-6-14(8-15(16)20)32(30,31)13-4-2-11(3-5-13)24-12(9-26)10-27/h2-8,12,24,26-27,29H,9-10H2,1H3,(H,25,28).

What are the key properties of N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 496.89 g/mol, XLogP of 2.19, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).