(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane

C28H36Cl2N4O4S — CID 167655209

About (2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane

(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane (PubChem CID 167655209) has the molecular formula C28H36Cl2N4O4S and a molecular weight of 595.59 g/mol. Its IUPAC name is (2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
• PubChem CID: 167655209
• Molecular Formula: C28H36Cl2N4O4S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 594.18
• IUPAC Name: (2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
• SMILES: C[C@@](O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1)c1cccc(Cl)c1.S
• InChI: InChI=1S/C28H34Cl2N4O4.H2S/c1-28(37,19-3-2-4-20(29)15-19)27(36)33-9-7-23(8-10-33)34-17-22(18-34)31-21-5-6-24(25(30)16-21)26(35)32-11-13-38-14-12-32;/h2-6,15-16,22-23,31,37H,7-14,17-18H2,1H3;1H2/t28-;/m0./s1
• InChIKey: RDSRTOJGKJSSCC-JCOPYZAKSA-N
• XLogP: 3.57
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane (CID 167655209) is (2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane.

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

The canonical SMILES for (2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane is C[C@@](O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1)c1cccc(Cl)c1.S.

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

The InChIKey is RDSRTOJGKJSSCC-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H34Cl2N4O4.H2S/c1-28(37,19-3-2-4-20(29)15-19)27(36)33-9-7-23(8-10-33)34-17-22(18-34)31-21-5-6-24(25(30)16-21)26(35)32-11-13-38-14-12-32;/h2-6,15-16,22-23,31,37H,7-14,17-18H2,1H3;1H2/t28-;/m0./s1.

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

(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane has a molecular weight of 595.59 g/mol, XLogP of 3.57, 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-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane is sourced from PubChem (CID 167655209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).