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

C28H33Cl2N5O3S — CID 167616112

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

(2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane (PubChem CID 167616112) has the molecular formula C28H33Cl2N5O3S and a molecular weight of 590.58 g/mol. Its IUPAC name is (2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-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-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
• PubChem CID: 167616112
• Molecular Formula: C28H33Cl2N5O3S
• Molecular Weight: 590.58 g/mol
• Exact Mass: 589.17
• IUPAC Name: (2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
• SMILES: Cc1cn(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](C)(O)c5cccc(Cl)c5)CC4)C3)cc2Cl)cn1.S
• InChI: InChI=1S/C28H31Cl2N5O3.H2S/c1-18-14-35(17-31-18)26(36)24-7-6-21(13-25(24)30)32-22-15-34(16-22)23-8-10-33(11-9-23)27(37)28(2,38)19-4-3-5-20(29)12-19;/h3-7,12-14,17,22-23,32,38H,8-11,15-16H2,1-2H3;1H2/t28-;/m0./s1
• InChIKey: LTLBUMPWOHNLSU-JCOPYZAKSA-N
• XLogP: 4.29
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-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-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane (CID 167616112) is (2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-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-(4-methylimidazole-1-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-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane is Cc1cn(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](C)(O)c5cccc(Cl)c5)CC4)C3)cc2Cl)cn1.S.

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

The InChIKey is LTLBUMPWOHNLSU-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H31Cl2N5O3.H2S/c1-18-14-35(17-31-18)26(36)24-7-6-21(13-25(24)30)32-22-15-34(16-22)23-8-10-33(11-9-23)27(37)28(2,38)19-4-3-5-20(29)12-19;/h3-7,12-14,17,22-23,32,38H,8-11,15-16H2,1-2H3;1H2/t28-;/m0./s1.

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

(2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane has a molecular weight of 590.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-[3-chloro-4-(4-methylimidazole-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane is sourced from PubChem (CID 167616112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).