N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide

C25H28N4O4S — CID 40872122

IUPACN-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1
InChIInChI=1S/C25H28N4O4S/c1-3-20-8-4-5-15-29(20)34(32,33)22-12-10-19(11-13-22)26-25(31)24-23(30)14-16-28(27-24)21-9-6-7-18(2)17-21/h6-7,9-14,16-17,20H,3-5,8,15H2,1-2H3,(H,26,31)/t20-/m0/s1
InChIKeyRRZHEFOLGKRPEI-FQEVSTJZSA-N
MW480.59 g/mol
LogP3.75
Rot. Bonds6

About N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide

N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 40872122) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide
PubChem CID40872122
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1
InChIInChI=1S/C25H28N4O4S/c1-3-20-8-4-5-15-29(20)34(32,33)22-12-10-19(11-13-22)26-25(31)24-23(30)14-16-28(27-24)21-9-6-7-18(2)17-21/h6-7,9-14,16-17,20H,3-5,8,15H2,1-2H3,(H,26,31)/t20-/m0/s1
InChIKeyRRZHEFOLGKRPEI-FQEVSTJZSA-N
XLogP3.75
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 40967362
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3-fluorobenzamide
CID 17256852
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]pyridine-3-carboxamide
CID 6467830
2-ethyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]butanamide
CID 4590168
N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-oxochromene-2-carboxamide
CID 40775940
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393
4-chloro-N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41121275
3-(butanoylamino)-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4664347
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4583854
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 4860087
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]pyrazine-2-carboxamide
CID 7116550

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide (CID 40872122) is N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide is CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1.
What is the InChIKey of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is RRZHEFOLGKRPEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-3-20-8-4-5-15-29(20)34(32,33)22-12-10-19(11-13-22)26-25(31)24-23(30)14-16-28(27-24)21-9-6-7-18(2)17-21/h6-7,9-14,16-17,20H,3-5,8,15H2,1-2H3,(H,26,31)/t20-/m0/s1.
What are the key properties of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide?
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 40872122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).