(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane

C30H38Cl3N5O4S — CID 167595369

About (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane

(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane (PubChem CID 167595369) has the molecular formula C30H38Cl3N5O4S and a molecular weight of 671.09 g/mol. Its IUPAC name is (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane
• PubChem CID: 167595369
• Molecular Formula: C30H38Cl3N5O4S
• Molecular Weight: 671.09 g/mol
• Exact Mass: 669.17
• IUPAC Name: (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane
• SMILES: CC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](C)(O)c5cc(Cl)cc(Cl)c5)CC4)C3)cc2Cl)CC1.S
• InChI: InChI=1S/C30H36Cl3N5O4.H2S/c1-19(39)35-9-11-36(12-10-35)28(40)26-4-3-23(16-27(26)33)34-24-17-38(18-24)25-5-7-37(8-6-25)29(41)30(2,42)20-13-21(31)15-22(32)14-20;/h3-4,13-16,24-25,34,42H,5-12,17-18H2,1-2H3;1H2/t30-;/m0./s1
• InChIKey: IZMHPMMXWDAHNK-CZCBIWLKSA-N
• XLogP: 4.06
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.09
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane?

The IUPAC name of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane (CID 167595369) is (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane.

What is the SMILES notation for (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane?

The canonical SMILES for (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane is CC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](C)(O)c5cc(Cl)cc(Cl)c5)CC4)C3)cc2Cl)CC1.S.

What is the InChIKey of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane?

The InChIKey is IZMHPMMXWDAHNK-CZCBIWLKSA-N. The full InChI is InChI=1S/C30H36Cl3N5O4.H2S/c1-19(39)35-9-11-36(12-10-35)28(40)26-4-3-23(16-27(26)33)34-24-17-38(18-24)25-5-7-37(8-6-25)29(41)30(2,42)20-13-21(31)15-22(32)14-20;/h3-4,13-16,24-25,34,42H,5-12,17-18H2,1-2H3;1H2/t30-;/m0./s1.

What are the key properties of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane?

(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane has a molecular weight of 671.09 g/mol, XLogP of 4.06, 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-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane is sourced from PubChem (CID 167595369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).