N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide

C28H29FN2O4S — CID 160803006

IUPACN-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
SMILESCc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)c(F)c1
InChIInChI=1S/C28H29FN2O4S/c1-19-9-10-21(26(29)16-19)17-24(32)18-22-6-5-15-31(28(22)33)23-13-11-20(12-14-23)25-7-3-4-8-27(25)30-36(2,34)35/h3-4,7-14,16,22,30H,5-6,15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyDXLNLESCJIWZHE-QFIPXVFZSA-N
MW508.62 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide

N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 160803006) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
PubChem CID160803006
Molecular FormulaC28H29FN2O4S
Molecular Weight508.62 g/mol
Exact Mass508.18
IUPAC NameN-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
SMILESCc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)c(F)c1
InChIInChI=1S/C28H29FN2O4S/c1-19-9-10-21(26(29)16-19)17-24(32)18-22-6-5-15-31(28(22)33)23-13-11-20(12-14-23)25-7-3-4-8-27(25)30-36(2,34)35/h3-4,7-14,16,22,30H,5-6,15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyDXLNLESCJIWZHE-QFIPXVFZSA-N
XLogP5.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide (CID 160803006) is N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide is Cc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)c(F)c1.
What is the InChIKey of N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?
The InChIKey is DXLNLESCJIWZHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29FN2O4S/c1-19-9-10-21(26(29)16-19)17-24(32)18-22-6-5-15-31(28(22)33)23-13-11-20(12-14-23)25-7-3-4-8-27(25)30-36(2,34)35/h3-4,7-14,16,22,30H,5-6,15,17-18H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?
N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 508.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 160803006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).