4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide

C25H35Cl2N5O4S — CID 54514752

About 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide

4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide (PubChem CID 54514752) has the molecular formula C25H35Cl2N5O4S and a molecular weight of 572.56 g/mol. Its IUPAC name is 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide
• PubChem CID: 54514752
• Molecular Formula: C25H35Cl2N5O4S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 571.18
• IUPAC Name: 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide
• SMILES: NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CCC4CC4)C3=O)C2)CC1
• InChI: InChI=1S/C25H35Cl2N5O4S/c26-21-4-3-19(15-22(21)27)25(7-5-23(33)32(24(25)34)9-6-18-1-2-18)8-10-29-16-20(17-29)30-11-13-31(14-12-30)37(28,35)36/h3-4,15,18,20H,1-2,5-14,16-17H2,(H2,28,35,36)/t25-/m0/s1
• InChIKey: YLQHODYASVNMBL-VWLOTQADSA-N
• XLogP: 2.08
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide?

The IUPAC name of 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide (CID 54514752) is 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide.

What is the SMILES notation for 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide?

The canonical SMILES for 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide is NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CCC4CC4)C3=O)C2)CC1.

What is the InChIKey of 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide?

The InChIKey is YLQHODYASVNMBL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H35Cl2N5O4S/c26-21-4-3-19(15-22(21)27)25(7-5-23(33)32(24(25)34)9-6-18-1-2-18)8-10-29-16-20(17-29)30-11-13-31(14-12-30)37(28,35)36/h3-4,15,18,20H,1-2,5-14,16-17H2,(H2,28,35,36)/t25-/m0/s1.

What are the key properties of 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide?

4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide has a molecular weight of 572.56 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 54514752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).