1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

C25H23ClF2N4O4S — CID 137357336

IUPAC1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1cc(F)c(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1
InChIInChI=1S/C25H23ClF2N4O4S/c1-37(35,36)31-21-6-3-2-5-18(21)15-13-19(27)23(20(28)14-15)32-12-4-7-22(24(32)33)30-25(34)29-17-10-8-16(26)9-11-17/h2-3,5-6,8-11,13-14,22,31H,4,7,12H2,1H3,(H2,29,30,34)/t22-/m1/s1
InChIKeyJBANSOYTMYTORZ-JOCHJYFZSA-N
MW549.00 g/mol
LogP4.97
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 137357336) has the molecular formula C25H23ClF2N4O4S and a molecular weight of 549.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID137357336
Molecular FormulaC25H23ClF2N4O4S
Molecular Weight549.00 g/mol
Exact Mass548.11
IUPAC Name1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1cc(F)c(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1
InChIInChI=1S/C25H23ClF2N4O4S/c1-37(35,36)31-21-6-3-2-5-18(21)15-13-19(27)23(20(28)14-15)32-12-4-7-22(24(32)33)30-25(34)29-17-10-8-16(26)9-11-17/h2-3,5-6,8-11,13-14,22,31H,4,7,12H2,1H3,(H2,29,30,34)/t22-/m1/s1
InChIKeyJBANSOYTMYTORZ-JOCHJYFZSA-N
XLogP4.97
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.97
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-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 137357336) is 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)Nc1ccccc1-c1cc(F)c(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is JBANSOYTMYTORZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23ClF2N4O4S/c1-37(35,36)31-21-6-3-2-5-18(21)15-13-19(27)23(20(28)14-15)32-12-4-7-22(24(32)33)30-25(34)29-17-10-8-16(26)9-11-17/h2-3,5-6,8-11,13-14,22,31H,4,7,12H2,1H3,(H2,29,30,34)/t22-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 549.00 g/mol, XLogP of 4.97, 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-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 137357336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).