N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide

C32H31FN4O5S — CID 164571152

IUPACN-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)Cc5ccccc5)cc4)CC3)cc2F)c1
InChIInChI=1S/C32H31FN4O5S/c1-2-42-28-18-26(20-34-21-28)29-13-10-25(19-30(29)33)32(39)37-16-14-36(15-17-37)27-11-8-24(9-12-27)31(38)35-43(40,41)22-23-6-4-3-5-7-23/h3-13,18-21H,2,14-17,22H2,1H3,(H,35,38)
InChIKeyJJZUEJUWTWXLFN-UHFFFAOYSA-N
MW602.69 g/mol
LogP4.51
Rot. Bonds9

About N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide

N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide (PubChem CID 164571152) has the molecular formula C32H31FN4O5S and a molecular weight of 602.69 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide
PubChem CID164571152
Molecular FormulaC32H31FN4O5S
Molecular Weight602.69 g/mol
Exact Mass602.20
IUPAC NameN-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)Cc5ccccc5)cc4)CC3)cc2F)c1
InChIInChI=1S/C32H31FN4O5S/c1-2-42-28-18-26(20-34-21-28)29-13-10-25(19-30(29)33)32(39)37-16-14-36(15-17-37)27-11-8-24(9-12-27)31(38)35-43(40,41)22-23-6-4-3-5-7-23/h3-13,18-21H,2,14-17,22H2,1H3,(H,35,38)
InChIKeyJJZUEJUWTWXLFN-UHFFFAOYSA-N
XLogP4.51
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide (CID 164571152) is N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)Cc5ccccc5)cc4)CC3)cc2F)c1.
What is the InChIKey of N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide?
The InChIKey is JJZUEJUWTWXLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5S/c1-2-42-28-18-26(20-34-21-28)29-13-10-25(19-30(29)33)32(39)37-16-14-36(15-17-37)27-11-8-24(9-12-27)31(38)35-43(40,41)22-23-6-4-3-5-7-23/h3-13,18-21H,2,14-17,22H2,1H3,(H,35,38).
What are the key properties of N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide?
N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide has a molecular weight of 602.69 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 164571152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).