1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide

C23H23ClN4O4S — CID 40967435

IUPAC1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)cc2)C1
InChIInChI=1S/C23H23ClN4O4S/c1-16-4-3-12-27(15-16)33(31,32)20-9-7-18(8-10-20)25-23(30)22-21(29)11-13-28(26-22)19-6-2-5-17(24)14-19/h2,5-11,13-14,16H,3-4,12,15H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyRSTGKPHZDOPYSM-INIZCTEOSA-N
MW486.98 g/mol
LogP3.56
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide

1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide (PubChem CID 40967435) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
PubChem CID40967435
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)cc2)C1
InChIInChI=1S/C23H23ClN4O4S/c1-16-4-3-12-27(15-16)33(31,32)20-9-7-18(8-10-20)25-23(30)22-21(29)11-13-28(26-22)19-6-2-5-17(24)14-19/h2,5-11,13-14,16H,3-4,12,15H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyRSTGKPHZDOPYSM-INIZCTEOSA-N
XLogP3.56
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.56
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
2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 40872122
5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776180
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]quinoline-2-carboxamide
CID 42998438
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-1-(4-fluorophenyl)-4-oxopyridazine-3-carboxamide
CID 42278901
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 41417441
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
5-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 55332921
N-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 6503538

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide (CID 40967435) is 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide is C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)cc2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
The InChIKey is RSTGKPHZDOPYSM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-16-4-3-12-27(15-16)33(31,32)20-9-7-18(8-10-20)25-23(30)22-21(29)11-13-28(26-22)19-6-2-5-17(24)14-19/h2,5-11,13-14,16H,3-4,12,15H2,1H3,(H,25,30)/t16-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide?
1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 40967435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).