1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

C25H25ClN4O4S — CID 129227179

IUPAC1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H25ClN4O4S/c1-35(33,34)29-22-6-3-2-5-21(22)17-8-14-20(15-9-17)30-16-4-7-23(24(30)31)28-25(32)27-19-12-10-18(26)11-13-19/h2-3,5-6,8-15,23,29H,4,7,16H2,1H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyLOSIFPMBGPRRNJ-HSZRJFAPSA-N
MW513.02 g/mol
LogP4.70
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 129227179) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID129227179
Molecular FormulaC25H25ClN4O4S
Molecular Weight513.02 g/mol
Exact Mass512.13
IUPAC Name1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H25ClN4O4S/c1-35(33,34)29-22-6-3-2-5-21(22)17-8-14-20(15-9-17)30-16-4-7-23(24(30)31)28-25(32)27-19-12-10-18(26)11-13-19/h2-3,5-6,8-15,23,29H,4,7,16H2,1H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyLOSIFPMBGPRRNJ-HSZRJFAPSA-N
XLogP4.70
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 129227179) is 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is LOSIFPMBGPRRNJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-35(33,34)29-22-6-3-2-5-21(22)17-8-14-20(15-9-17)30-16-4-7-23(24(30)31)28-25(32)27-19-12-10-18(26)11-13-19/h2-3,5-6,8-15,23,29H,4,7,16H2,1H3,(H2,27,28,32)/t23-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 513.02 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 129227179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).