1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea

C25H29Cl2N5O5S2 — CID 90704112

About 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea

1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea (PubChem CID 90704112) has the molecular formula C25H29Cl2N5O5S2 and a molecular weight of 614.58 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea
• PubChem CID: 90704112
• Molecular Formula: C25H29Cl2N5O5S2
• Molecular Weight: 614.58 g/mol
• Exact Mass: 613.10
• IUPAC Name: 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea
• SMILES: O=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C25H29Cl2N5O5S2/c26-17-4-1-5-18(14-17)29-25(35)28-15-19-6-2-12-32(19)23(33)16-31-11-3-7-21(24(31)34)30-39(36,37)13-10-20-8-9-22(27)38-20/h1,4-5,8-10,13-14,19,21,30H,2-3,6-7,11-12,15-16H2,(H2,28,29,35)/t19-,21-/m0/s1
• InChIKey: BBMSRMMQWISMPS-FPOVZHCZSA-N
• XLogP: 3.75
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea (CID 90704112) is 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea.

What is the SMILES notation for 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea?

The canonical SMILES for 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea is O=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O)Nc1cccc(Cl)c1.

What is the InChIKey of 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea?

The InChIKey is BBMSRMMQWISMPS-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H29Cl2N5O5S2/c26-17-4-1-5-18(14-17)29-25(35)28-15-19-6-2-12-32(19)23(33)16-31-11-3-7-21(24(31)34)30-39(36,37)13-10-20-8-9-22(27)38-20/h1,4-5,8-10,13-14,19,21,30H,2-3,6-7,11-12,15-16H2,(H2,28,29,35)/t19-,21-/m0/s1.

What are the key properties of 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea?

1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea has a molecular weight of 614.58 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 90704112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).