N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C28H35N5O4S — CID 98373568

IUPACN-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC[C@@H](C)N(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H35N5O4S/c1-5-22(3)33(38(35,36)25-12-10-24(37-4)11-13-25)20-28(34)32-18-16-31(17-19-32)27-15-14-26(29-30-27)23-8-6-21(2)7-9-23/h6-15,22H,5,16-20H2,1-4H3/t22-/m1/s1
InChIKeySVYKDHIXDJGKMA-JOCHJYFZSA-N
MW537.69 g/mol
LogP3.60
Rot. Bonds9

About N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 98373568) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID98373568
Molecular FormulaC28H35N5O4S
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC NameN-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC[C@@H](C)N(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H35N5O4S/c1-5-22(3)33(38(35,36)25-12-10-24(37-4)11-13-25)20-28(34)32-18-16-31(17-19-32)27-15-14-26(29-30-27)23-8-6-21(2)7-9-23/h6-15,22H,5,16-20H2,1-4H3/t22-/m1/s1
InChIKeySVYKDHIXDJGKMA-JOCHJYFZSA-N
XLogP3.60
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 93156617
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98411925
4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
CID 98442536
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156626
1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(2-methylbutylamino)ethanone
CID 42830298
N-benzyl-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 46147115
N-[(2S)-butan-2-yl]-3-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156581
4-methyl-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]-N-prop-2-enylbenzenesulfonamide
CID 46006242
N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832729
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
CID 46001372
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42833198
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 46147399

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 98373568) is N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is CC[C@@H](C)N(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is SVYKDHIXDJGKMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-5-22(3)33(38(35,36)25-12-10-24(37-4)11-13-25)20-28(34)32-18-16-31(17-19-32)27-15-14-26(29-30-27)23-8-6-21(2)7-9-23/h6-15,22H,5,16-20H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 98373568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).