5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

C30H32N6O4S — CID 56651005

IUPAC5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C30H32N6O4S/c31-20-23-6-8-24(9-7-23)22-34-14-12-26(13-15-34)33-29(37)28-11-10-25(21-32-28)30(38)35-16-18-36(19-17-35)41(39,40)27-4-2-1-3-5-27/h1-11,21,26H,12-19,22H2,(H,33,37)
InChIKeyUFEIEYBIRIUWRQ-UHFFFAOYSA-N
MW572.69 g/mol
LogP2.49
Rot. Bonds7

About 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 56651005) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID56651005
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C30H32N6O4S/c31-20-23-6-8-24(9-7-23)22-34-14-12-26(13-15-34)33-29(37)28-11-10-25(21-32-28)30(38)35-16-18-36(19-17-35)41(39,40)27-4-2-1-3-5-27/h1-11,21,26H,12-19,22H2,(H,33,37)
InChIKeyUFEIEYBIRIUWRQ-UHFFFAOYSA-N
XLogP2.49
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 56651005) is 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is UFEIEYBIRIUWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S/c31-20-23-6-8-24(9-7-23)22-34-14-12-26(13-15-34)33-29(37)28-11-10-25(21-32-28)30(38)35-16-18-36(19-17-35)41(39,40)27-4-2-1-3-5-27/h1-11,21,26H,12-19,22H2,(H,33,37).
What are the key properties of 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 56651005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).