N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C20H26N2O4S — CID 58116192

IUPACN-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N)cc2)c(C)c1
InChIInChI=1S/C20H26N2O4S/c1-14-11-19(26-4)12-15(2)20(14)27(24,25)22(3)10-9-18(23)13-16-5-7-17(21)8-6-16/h5-8,11-12H,9-10,13,21H2,1-4H3
InChIKeyWDTPIPADRKKQSR-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.72
Rot. Bonds8

About N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58116192) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58116192
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N)cc2)c(C)c1
InChIInChI=1S/C20H26N2O4S/c1-14-11-19(26-4)12-15(2)20(14)27(24,25)22(3)10-9-18(23)13-16-5-7-17(21)8-6-16/h5-8,11-12H,9-10,13,21H2,1-4H3
InChIKeyWDTPIPADRKKQSR-UHFFFAOYSA-N
XLogP2.72
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
CID 58116062
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-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116413
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
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
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
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116368
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
CID 158531995
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58529251

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58116192) is N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N)cc2)c(C)c1.
What is the InChIKey of N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is WDTPIPADRKKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14-11-19(26-4)12-15(2)20(14)27(24,25)22(3)10-9-18(23)13-16-5-7-17(21)8-6-16/h5-8,11-12H,9-10,13,21H2,1-4H3.
What are the key properties of N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58116192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).