(2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane

C28H35Cl2FN4O4S — CID 167647145

About (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane

(2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane (PubChem CID 167647145) has the molecular formula C28H35Cl2FN4O4S and a molecular weight of 613.58 g/mol. Its IUPAC name is (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane
• PubChem CID: 167647145
• Molecular Formula: C28H35Cl2FN4O4S
• Molecular Weight: 613.58 g/mol
• Exact Mass: 612.17
• IUPAC Name: (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane
• SMILES: C[C@@](O)(C(=O)N1CCC(N2CC(Nc3cc(Cl)c(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1)c1cccc(F)c1.S
• InChI: InChI=1S/C28H33Cl2FN4O4.H2S/c1-28(38,18-3-2-4-19(31)13-18)27(37)34-7-5-22(6-8-34)35-16-21(17-35)32-20-14-23(29)25(24(30)15-20)26(36)33-9-11-39-12-10-33;/h2-4,13-15,21-22,32,38H,5-12,16-17H2,1H3;1H2/t28-;/m0./s1
• InChIKey: QATVUQMKOIWDGC-JCOPYZAKSA-N
• XLogP: 3.71
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane?

The IUPAC name of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane (CID 167647145) is (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane.

What is the SMILES notation for (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane?

The canonical SMILES for (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane is C[C@@](O)(C(=O)N1CCC(N2CC(Nc3cc(Cl)c(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1)c1cccc(F)c1.S.

What is the InChIKey of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane?

The InChIKey is QATVUQMKOIWDGC-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O4.H2S/c1-28(38,18-3-2-4-19(31)13-18)27(37)34-7-5-22(6-8-34)35-16-21(17-35)32-20-14-23(29)25(24(30)15-20)26(36)33-9-11-39-12-10-33;/h2-4,13-15,21-22,32,38H,5-12,16-17H2,1H3;1H2/t28-;/m0./s1.

What are the key properties of (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane?

(2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane has a molecular weight of 613.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-fluorophenyl)-2-hydroxypropan-1-one;sulfane is sourced from PubChem (CID 167647145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).