1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea

C25H28Cl3N5O5S2 — CID 59056278

About 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea

1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 59056278) has the molecular formula C25H28Cl3N5O5S2 and a molecular weight of 649.02 g/mol. Its IUPAC name is 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea
• PubChem CID: 59056278
• Molecular Formula: C25H28Cl3N5O5S2
• Molecular Weight: 649.02 g/mol
• Exact Mass: 647.06
• IUPAC Name: 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea
• SMILES: O=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H28Cl3N5O5S2/c26-16-11-17(27)13-18(12-16)30-25(36)29-14-19-3-1-9-33(19)23(34)15-32-8-2-4-21(24(32)35)31-40(37,38)10-7-20-5-6-22(28)39-20/h5-7,10-13,19,21,31H,1-4,8-9,14-15H2,(H2,29,30,36)/b10-7+/t19-,21-/m0/s1
• InChIKey: LBZNVFHZXVNTDV-VPAMFCPISA-N
• XLogP: 4.40
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.02
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea?

The IUPAC name of 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea (CID 59056278) is 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea.

What is the SMILES notation for 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea?

The canonical SMILES for 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea is O=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)Nc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea?

The InChIKey is LBZNVFHZXVNTDV-VPAMFCPISA-N. The full InChI is InChI=1S/C25H28Cl3N5O5S2/c26-16-11-17(27)13-18(12-16)30-25(36)29-14-19-3-1-9-33(19)23(34)15-32-8-2-4-21(24(32)35)31-40(37,38)10-7-20-5-6-22(28)39-20/h5-7,10-13,19,21,31H,1-4,8-9,14-15H2,(H2,29,30,36)/b10-7+/t19-,21-/m0/s1.

What are the key properties of 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea?

1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 649.02 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 59056278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).