N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide

C25H24Cl2FN3O3S — CID 44591669

IUPACN-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2FN3O3S/c26-19-8-9-20(21(27)15-19)24(32)30-17-25(23-22(28)7-4-12-29-23)10-13-31(14-11-25)35(33,34)16-18-5-2-1-3-6-18/h1-9,12,15H,10-11,13-14,16-17H2,(H,30,32)
InChIKeyCBZFYANCMRFCHL-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.82
Rot. Bonds7

About N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide

N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide (PubChem CID 44591669) has the molecular formula C25H24Cl2FN3O3S and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide
PubChem CID44591669
Molecular FormulaC25H24Cl2FN3O3S
Molecular Weight536.46 g/mol
Exact Mass535.09
IUPAC NameN-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2FN3O3S/c26-19-8-9-20(21(27)15-19)24(32)30-17-25(23-22(28)7-4-12-29-23)10-13-31(14-11-25)35(33,34)16-18-5-2-1-3-6-18/h1-9,12,15H,10-11,13-14,16-17H2,(H,30,32)
InChIKeyCBZFYANCMRFCHL-UHFFFAOYSA-N
XLogP4.82
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide (CID 44591669) is N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide is O=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide?
The InChIKey is CBZFYANCMRFCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3S/c26-19-8-9-20(21(27)15-19)24(32)30-17-25(23-22(28)7-4-12-29-23)10-13-31(14-11-25)35(33,34)16-18-5-2-1-3-6-18/h1-9,12,15H,10-11,13-14,16-17H2,(H,30,32).
What are the key properties of N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide?
N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide has a molecular weight of 536.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 44591669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).