1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide

C37H44N6O5S2 — CID 124769258

IUPAC1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide
SMILESCCc1ccc(-n2cc/c(=N\c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)cc1
InChIInChI=1S/C37H44N6O5S2/c1-4-29-11-17-32(18-12-29)41-26-23-35(38-30-13-19-33(20-14-30)49(45,46)42-24-7-5-9-27(42)2)36(40-41)37(44)39-31-15-21-34(22-16-31)50(47,48)43-25-8-6-10-28(43)3/h11-23,26-28H,4-10,24-25H2,1-3H3,(H,39,44)/b38-35+/t27-,28-/m1/s1
InChIKeyNPRUPGBTTYGRRR-CXIASADQSA-N
MW716.93 g/mol
LogP6.05
Rot. Bonds9

About 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide

1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide (PubChem CID 124769258) has the molecular formula C37H44N6O5S2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide
PubChem CID124769258
Molecular FormulaC37H44N6O5S2
Molecular Weight716.93 g/mol
Exact Mass716.28
IUPAC Name1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide
SMILESCCc1ccc(-n2cc/c(=N\c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)cc1
InChIInChI=1S/C37H44N6O5S2/c1-4-29-11-17-32(18-12-29)41-26-23-35(38-30-13-19-33(20-14-30)49(45,46)42-24-7-5-9-27(42)2)36(40-41)37(44)39-31-15-21-34(22-16-31)50(47,48)43-25-8-6-10-28(43)3/h11-23,26-28H,4-10,24-25H2,1-3H3,(H,39,44)/b38-35+/t27-,28-/m1/s1
InChIKeyNPRUPGBTTYGRRR-CXIASADQSA-N
XLogP6.05
TPSA134.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]imino-1-(4-ethylphenyl)pyridazine-3-carboxamide
CID 124710841
1-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
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N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
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N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1-(3-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 40872122
N-(4-ethylphenyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxoquinazolin-1-yl]acetamide
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(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
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6-chloro-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 164997311
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide?
The IUPAC name of 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide (CID 124769258) is 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide is CCc1ccc(-n2cc/c(=N\c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide?
The InChIKey is NPRUPGBTTYGRRR-CXIASADQSA-N. The full InChI is InChI=1S/C37H44N6O5S2/c1-4-29-11-17-32(18-12-29)41-26-23-35(38-30-13-19-33(20-14-30)49(45,46)42-24-7-5-9-27(42)2)36(40-41)37(44)39-31-15-21-34(22-16-31)50(47,48)43-25-8-6-10-28(43)3/h11-23,26-28H,4-10,24-25H2,1-3H3,(H,39,44)/b38-35+/t27-,28-/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide?
1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide has a molecular weight of 716.93 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]iminopyridazine-3-carboxamide is sourced from PubChem (CID 124769258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).