1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea

C24H36Cl2F3N5O4S — CID 89376165

About 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea

1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea (PubChem CID 89376165) has the molecular formula C24H36Cl2F3N5O4S and a molecular weight of 618.55 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
• PubChem CID: 89376165
• Molecular Formula: C24H36Cl2F3N5O4S
• Molecular Weight: 618.55 g/mol
• Exact Mass: 617.18
• IUPAC Name: 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
• SMILES: CC(C)C[C@@H](CNCCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)NC1CCN(C(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C24H36Cl2F3N5O4S/c1-16(2)13-19(33-23(36)32-18-7-11-34(12-8-18)22(35)24(27,28)29)15-30-9-3-4-10-31-39(37,38)21-6-5-17(25)14-20(21)26/h5-6,14,16,18-19,30-31H,3-4,7-13,15H2,1-2H3,(H2,32,33,36)/t19-/m0/s1
• InChIKey: BLVIUBWQZUBBOJ-IBGZPJMESA-N
• XLogP: 3.91
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

The IUPAC name of 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea (CID 89376165) is 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

The canonical SMILES for 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea is CC(C)C[C@@H](CNCCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)NC1CCN(C(=O)C(F)(F)F)CC1.

What is the InChIKey of 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

The InChIKey is BLVIUBWQZUBBOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H36Cl2F3N5O4S/c1-16(2)13-19(33-23(36)32-18-7-11-34(12-8-18)22(35)24(27,28)29)15-30-9-3-4-10-31-39(37,38)21-6-5-17(25)14-20(21)26/h5-6,14,16,18-19,30-31H,3-4,7-13,15H2,1-2H3,(H2,32,33,36)/t19-/m0/s1.

What are the key properties of 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea has a molecular weight of 618.55 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea is sourced from PubChem (CID 89376165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).