1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea

C28H43Cl2F3N6O5S — CID 87625580

About 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea

1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea (PubChem CID 87625580) has the molecular formula C28H43Cl2F3N6O5S and a molecular weight of 703.66 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea
• PubChem CID: 87625580
• Molecular Formula: C28H43Cl2F3N6O5S
• Molecular Weight: 703.66 g/mol
• Exact Mass: 702.23
• IUPAC Name: 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea
• SMILES: CC(C)C[C@H](CN(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)C)NC(=O)NC1CCN(C(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C28H43Cl2F3N6O5S/c1-18(2)15-22(37-26(41)36-21-9-13-38(14-10-21)25(40)28(31,32)33)17-39(27(42)35-19(3)4)12-6-5-11-34-45(43,44)24-8-7-20(29)16-23(24)30/h7-8,16,18-19,21-22,34H,5-6,9-15,17H2,1-4H3,(H,35,42)(H2,36,37,41)/t22-/m1/s1
• InChIKey: JNVAYBPTIZEDOS-JOCHJYFZSA-N
• XLogP: 4.74
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.66
LogP ≤ 5	4.74
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-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea (CID 87625580) is 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea is CC(C)C[C@H](CN(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)C)NC(=O)NC1CCN(C(=O)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea?

The InChIKey is JNVAYBPTIZEDOS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H43Cl2F3N6O5S/c1-18(2)15-22(37-26(41)36-21-9-13-38(14-10-21)25(40)28(31,32)33)17-39(27(42)35-19(3)4)12-6-5-11-34-45(43,44)24-8-7-20(29)16-23(24)30/h7-8,16,18-19,21-22,34H,5-6,9-15,17H2,1-4H3,(H,35,42)(H2,36,37,41)/t22-/m1/s1.

What are the key properties of 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea?

1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea has a molecular weight of 703.66 g/mol, XLogP of 4.74, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea is sourced from PubChem (CID 87625580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).