1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea

C30H39ClN6O5S2 — CID 20580786

IUPAC1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)C1
InChIInChI=1S/C30H39ClN6O5S2/c1-34(30(40)32-22-7-3-2-4-8-22)23-13-17-35(19-23)20-24-9-5-16-37(24)28(38)21-36-15-6-10-26(29(36)39)33-44(41,42)18-14-25-11-12-27(31)43-25/h2-4,7-8,11-12,14,18,23-24,26,33H,5-6,9-10,13,15-17,19-21H2,1H3,(H,32,40)/b18-14+
InChIKeyIQBIKAFLTJIBIK-NBVRZTHBSA-N
MW663.27 g/mol
LogP3.51
Rot. Bonds10

About 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea

1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea (PubChem CID 20580786) has the molecular formula C30H39ClN6O5S2 and a molecular weight of 663.27 g/mol. Its IUPAC name is 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea
PubChem CID20580786
Molecular FormulaC30H39ClN6O5S2
Molecular Weight663.27 g/mol
Exact Mass662.21
IUPAC Name1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)C1
InChIInChI=1S/C30H39ClN6O5S2/c1-34(30(40)32-22-7-3-2-4-8-22)23-13-17-35(19-23)20-24-9-5-16-37(24)28(38)21-36-15-6-10-26(29(36)39)33-44(41,42)18-14-25-11-12-27(31)43-25/h2-4,7-8,11-12,14,18,23-24,26,33H,5-6,9-10,13,15-17,19-21H2,1H3,(H,32,40)/b18-14+
InChIKeyIQBIKAFLTJIBIK-NBVRZTHBSA-N
XLogP3.51
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.27
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea (CID 20580786) is 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea is CN(C(=O)Nc1ccccc1)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)C1.
What is the InChIKey of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea?
The InChIKey is IQBIKAFLTJIBIK-NBVRZTHBSA-N. The full InChI is InChI=1S/C30H39ClN6O5S2/c1-34(30(40)32-22-7-3-2-4-8-22)23-13-17-35(19-23)20-24-9-5-16-37(24)28(38)21-36-15-6-10-26(29(36)39)33-44(41,42)18-14-25-11-12-27(31)43-25/h2-4,7-8,11-12,14,18,23-24,26,33H,5-6,9-10,13,15-17,19-21H2,1H3,(H,32,40)/b18-14+.
What are the key properties of 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea?
1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea has a molecular weight of 663.27 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea is sourced from PubChem (CID 20580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).