N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide

C21H25N3O5S — CID 139888497

IUPACN-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide
SMILESCOc1ccc(-c2ccc(CCS(=O)(=O)N3N=C(C)CCC3C(=O)NO)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-15-3-12-20(21(25)23-26)24(22-15)30(27,28)14-13-16-4-6-17(7-5-16)18-8-10-19(29-2)11-9-18/h4-11,20,26H,3,12-14H2,1-2H3,(H,23,25)
InChIKeyMXDAPGIMGCSGNI-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.58
Rot. Bonds7

About N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide

N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide (PubChem CID 139888497) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide
PubChem CID139888497
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide
SMILESCOc1ccc(-c2ccc(CCS(=O)(=O)N3N=C(C)CCC3C(=O)NO)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-15-3-12-20(21(25)23-26)24(22-15)30(27,28)14-13-16-4-6-17(7-5-16)18-8-10-19(29-2)11-9-18/h4-11,20,26H,3,12-14H2,1-2H3,(H,23,25)
InChIKeyMXDAPGIMGCSGNI-UHFFFAOYSA-N
XLogP2.58
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-hydroxy-1-[2-(4-methoxyphenyl)ethylsulfonyl]pyrrolidine-2-carboxamide
CID 71816508
methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate
CID 139888423
N-[2-(4-methoxyphenyl)ethylsulfonyl]propanamide
CID 146127845
1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine
CID 90592047
N-hydroxy-4-(4-methoxyphenyl)butanamide
CID 53384800
(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
CID 94244239
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71803616
1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 53029577
1-(5-methoxy-2-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43888306
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
4-[2-(4-methoxyphenyl)ethylsulfonyl]-2-(4-methylphenyl)morpholine
CID 121134912

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide?
The IUPAC name of N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide (CID 139888497) is N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide.
What is the SMILES notation for N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide?
The canonical SMILES for N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide is COc1ccc(-c2ccc(CCS(=O)(=O)N3N=C(C)CCC3C(=O)NO)cc2)cc1.
What is the InChIKey of N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide?
The InChIKey is MXDAPGIMGCSGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-3-12-20(21(25)23-26)24(22-15)30(27,28)14-13-16-4-6-17(7-5-16)18-8-10-19(29-2)11-9-18/h4-11,20,26H,3,12-14H2,1-2H3,(H,23,25).
What are the key properties of N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide?
N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-[4-(4-methoxyphenyl)phenyl]ethylsulfonyl]-6-methyl-4,5-dihydro-3H-pyridazine-3-carboxamide is sourced from PubChem (CID 139888497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).