N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C28H43N5O4S — CID 58116138

IUPACN-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCCN(CC)CC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nn2)CC1
InChIInChI=1S/C28H43N5O4S/c1-7-32(8-2)20-23-11-15-33(16-12-23)27-10-9-24(29-30-27)19-25(34)13-14-31(5)38(35,36)28-21(3)17-26(37-6)18-22(28)4/h9-10,17-18,23H,7-8,11-16,19-20H2,1-6H3
InChIKeyRTEZDFDDWTVCPB-UHFFFAOYSA-N
MW545.75 g/mol
LogP3.48
Rot. Bonds13

About N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58116138) has the molecular formula C28H43N5O4S and a molecular weight of 545.75 g/mol. Its IUPAC name is N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58116138
Molecular FormulaC28H43N5O4S
Molecular Weight545.75 g/mol
Exact Mass545.30
IUPAC NameN-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCCN(CC)CC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nn2)CC1
InChIInChI=1S/C28H43N5O4S/c1-7-32(8-2)20-23-11-15-33(16-12-23)27-10-9-24(29-30-27)19-25(34)13-14-31(5)38(35,36)28-21(3)17-26(37-6)18-22(28)4/h9-10,17-18,23H,7-8,11-16,19-20H2,1-6H3
InChIKeyRTEZDFDDWTVCPB-UHFFFAOYSA-N
XLogP3.48
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116155
4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride
CID 159406148
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
CID 58116191
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116368
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide
CID 162339691
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide
CID 58116370
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 59597561
formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide
CID 123244494

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58116138) is N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is CCN(CC)CC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nn2)CC1.
What is the InChIKey of N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is RTEZDFDDWTVCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O4S/c1-7-32(8-2)20-23-11-15-33(16-12-23)27-10-9-24(29-30-27)19-25(34)13-14-31(5)38(35,36)28-21(3)17-26(37-6)18-22(28)4/h9-10,17-18,23H,7-8,11-16,19-20H2,1-6H3.
What are the key properties of N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 545.75 g/mol, XLogP of 3.48, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58116138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).