N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C29H43N3O4S — CID 58116368

IUPACN-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CCc2ccc(N3CCC(N(C)C)CC3)c(C)c2)c(C)c1
InChIInChI=1S/C29H43N3O4S/c1-21-18-24(9-11-28(21)32-16-12-25(13-17-32)30(4)5)8-10-26(33)14-15-31(6)37(34,35)29-22(2)19-27(36-7)20-23(29)3/h9,11,18-20,25H,8,10,12-17H2,1-7H3
InChIKeyLTXVOILFSBWRAA-UHFFFAOYSA-N
MW529.75 g/mol
LogP4.36
Rot. Bonds11

About N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58116368) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58116368
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC NameN-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CCc2ccc(N3CCC(N(C)C)CC3)c(C)c2)c(C)c1
InChIInChI=1S/C29H43N3O4S/c1-21-18-24(9-11-28(21)32-16-12-25(13-17-32)30(4)5)8-10-26(33)14-15-31(6)37(34,35)29-22(2)19-27(36-7)20-23(29)3/h9,11,18-20,25H,8,10,12-17H2,1-7H3
InChIKeyLTXVOILFSBWRAA-UHFFFAOYSA-N
XLogP4.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N,2,6-trimethyl-N-[5-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxopentyl]benzenesulfonamide
CID 58116336
N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116155
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]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59598078
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 58116140
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
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
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58529251
N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride
CID 159745291

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58116368) is N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CCc2ccc(N3CCC(N(C)C)CC3)c(C)c2)c(C)c1.
What is the InChIKey of N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is LTXVOILFSBWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-21-18-24(9-11-28(21)32-16-12-25(13-17-32)30(4)5)8-10-26(33)14-15-31(6)37(34,35)29-22(2)19-27(36-7)20-23(29)3/h9,11,18-20,25H,8,10,12-17H2,1-7H3.
What are the key properties of N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 529.75 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58116368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).