N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide

C23H27F2N3O4S — CID 68541385

IUPACN-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide
SMILESCC(=O)N1CC[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)C1
InChIInChI=1S/C23H27F2N3O4S/c1-14(2)33(31,32)27-22-8-9-28(15(3)29)13-21(22)16-4-6-20(7-5-16)26-23(30)17-10-18(24)12-19(25)11-17/h4-7,10-12,14,21-22,27H,8-9,13H2,1-3H3,(H,26,30)/t21-,22+/m1/s1
InChIKeyBFUGYKLRJRVBQU-YADHBBJMSA-N
MW479.55 g/mol
LogP3.25
Rot. Bonds6

About N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide

N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide (PubChem CID 68541385) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide
PubChem CID68541385
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC NameN-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide
SMILESCC(=O)N1CC[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)C1
InChIInChI=1S/C23H27F2N3O4S/c1-14(2)33(31,32)27-22-8-9-28(15(3)29)13-21(22)16-4-6-20(7-5-16)26-23(30)17-10-18(24)12-19(25)11-17/h4-7,10-12,14,21-22,27H,8-9,13H2,1-3H3,(H,26,30)/t21-,22+/m1/s1
InChIKeyBFUGYKLRJRVBQU-YADHBBJMSA-N
XLogP3.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide?
The IUPAC name of N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide (CID 68541385) is N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide is CC(=O)N1CC[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)C1.
What is the InChIKey of N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide?
The InChIKey is BFUGYKLRJRVBQU-YADHBBJMSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-14(2)33(31,32)27-22-8-9-28(15(3)29)13-21(22)16-4-6-20(7-5-16)26-23(30)17-10-18(24)12-19(25)11-17/h4-7,10-12,14,21-22,27H,8-9,13H2,1-3H3,(H,26,30)/t21-,22+/m1/s1.
What are the key properties of N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide?
N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide has a molecular weight of 479.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide is sourced from PubChem (CID 68541385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).