N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide

C26H30N4O4S — CID 45353571

IUPACN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
SMILESCc1nn(C)c(=O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C26H30N4O4S/c1-18-19(2)28-29(3)26(32)24(18)25(31)27-22-9-11-23(12-10-22)35(33,34)30-15-13-21(14-16-30)17-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3,(H,27,31)
InChIKeyKSJDNEZAZJVEFS-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.29
Rot. Bonds6

About N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide

N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide (PubChem CID 45353571) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
PubChem CID45353571
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
SMILESCc1nn(C)c(=O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C26H30N4O4S/c1-18-19(2)28-29(3)26(32)24(18)25(31)27-22-9-11-23(12-10-22)35(33,34)30-15-13-21(14-16-30)17-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3,(H,27,31)
InChIKeyKSJDNEZAZJVEFS-UHFFFAOYSA-N
XLogP3.29
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(1-methylpyrazol-4-yl)propanamide
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CID 55774121
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CID 53176195
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CID 3436224
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CID 110826779
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CID 110826840
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
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2-[4-(4-benzylpiperidin-1-yl)sulfonylanilino]-1-(4-chlorophenyl)ethanone
CID 110825251
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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide (CID 45353571) is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide is Cc1nn(C)c(=O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1C.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
The InChIKey is KSJDNEZAZJVEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-19(2)28-29(3)26(32)24(18)25(31)27-22-9-11-23(12-10-22)35(33,34)30-15-13-21(14-16-30)17-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3,(H,27,31).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide?
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 45353571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).