N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide

C29H40F2N4O5S2 — CID 58878649

IUPACN-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(CCC(c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C29H40F2N4O5S2/c1-21(36)33-27-3-5-28(6-4-27)42(39,40)32-20-22-7-12-34(13-8-22)14-11-29(24-17-25(30)19-26(31)18-24)23-9-15-35(16-10-23)41(2,37)38/h3-6,17-19,22-23,29,32H,7-16,20H2,1-2H3,(H,33,36)
InChIKeyIZBJHJFETIWKIK-UHFFFAOYSA-N
MW626.79 g/mol
LogP3.76
Rot. Bonds11

About N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide

N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 58878649) has the molecular formula C29H40F2N4O5S2 and a molecular weight of 626.79 g/mol. Its IUPAC name is N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID58878649
Molecular FormulaC29H40F2N4O5S2
Molecular Weight626.79 g/mol
Exact Mass626.24
IUPAC NameN-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(CCC(c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C29H40F2N4O5S2/c1-21(36)33-27-3-5-28(6-4-27)42(39,40)32-20-22-7-12-34(13-8-22)14-11-29(24-17-25(30)19-26(31)18-24)23-9-15-35(16-10-23)41(2,37)38/h3-6,17-19,22-23,29,32H,7-16,20H2,1-2H3,(H,33,36)
InChIKeyIZBJHJFETIWKIK-UHFFFAOYSA-N
XLogP3.76
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.79
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide (CID 58878649) is N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(CCC(c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)cc1.
What is the InChIKey of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is IZBJHJFETIWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N4O5S2/c1-21(36)33-27-3-5-28(6-4-27)42(39,40)32-20-22-7-12-34(13-8-22)14-11-29(24-17-25(30)19-26(31)18-24)23-9-15-35(16-10-23)41(2,37)38/h3-6,17-19,22-23,29,32H,7-16,20H2,1-2H3,(H,33,36).
What are the key properties of N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 626.79 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 58878649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).