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

C26H39N5O4S — CID 58116155

IUPACN-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2nnc(N3CCC(N(C)C)CC3)cc2C)c(C)c1
InChIInChI=1S/C26H39N5O4S/c1-18-16-25(31-12-8-21(9-13-31)29(4)5)28-27-24(18)17-22(32)10-11-30(6)36(33,34)26-19(2)14-23(35-7)15-20(26)3/h14-16,21H,8-13,17H2,1-7H3
InChIKeyBWOCPZKGMAGFCP-UHFFFAOYSA-N
MW517.70 g/mol
LogP2.76
Rot. Bonds10

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

N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58116155) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58116155
Molecular FormulaC26H39N5O4S
Molecular Weight517.70 g/mol
Exact Mass517.27
IUPAC NameN-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2nnc(N3CCC(N(C)C)CC3)cc2C)c(C)c1
InChIInChI=1S/C26H39N5O4S/c1-18-16-25(31-12-8-21(9-13-31)29(4)5)28-27-24(18)17-22(32)10-11-30(6)36(33,34)26-19(2)14-23(35-7)15-20(26)3/h14-16,21H,8-13,17H2,1-7H3
InChIKeyBWOCPZKGMAGFCP-UHFFFAOYSA-N
XLogP2.76
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116138
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116368
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 58116140
N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59598078
N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 158207028
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
CID 58116191

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58116155) is N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2nnc(N3CCC(N(C)C)CC3)cc2C)c(C)c1.
What is the InChIKey of N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is BWOCPZKGMAGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-18-16-25(31-12-8-21(9-13-31)29(4)5)28-27-24(18)17-22(32)10-11-30(6)36(33,34)26-19(2)14-23(35-7)15-20(26)3/h14-16,21H,8-13,17H2,1-7H3.
What are the key properties of N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 517.70 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58116155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).