2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium

C29H38N3O6S+ — CID 127030284

IUPAC2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium
SMILESCOc1c(NC(=O)C(=O)c2ccc(OCC[N+](C)(C)C)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H37N3O6S/c1-29(2,3)19-17-23(27(37-7)24(18-19)31-39(8,35)36)30-28(34)26(33)22-13-14-25(38-16-15-32(4,5)6)21-12-10-9-11-20(21)22/h9-14,17-18,31H,15-16H2,1-8H3/p+1
InChIKeyNIACFYGCBYZJHU-UHFFFAOYSA-O
MW556.71 g/mol
LogP4.42
Rot. Bonds10

About 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium

2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium (PubChem CID 127030284) has the molecular formula C29H38N3O6S+ and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium
PubChem CID127030284
Molecular FormulaC29H38N3O6S+
Molecular Weight556.71 g/mol
Exact Mass556.25
IUPAC Name2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium
SMILESCOc1c(NC(=O)C(=O)c2ccc(OCC[N+](C)(C)C)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H37N3O6S/c1-29(2,3)19-17-23(27(37-7)24(18-19)31-39(8,35)36)30-28(34)26(33)22-13-14-25(38-16-15-32(4,5)6)21-12-10-9-11-20(21)22/h9-14,17-18,31H,15-16H2,1-8H3/p+1
InChIKeyNIACFYGCBYZJHU-UHFFFAOYSA-O
XLogP4.42
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-(4-methoxynaphthalen-1-yl)-2-oxoacetamide
CID 16733917
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]-2-oxoacetamide
CID 24967172
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24965399
2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid
CID 127033751
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091351
(Z)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]but-2-enamide
CID 67819408
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide
CID 11854236
N-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethylsulfonylamino)-5-tert-butyl-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide chloride
CID 127034025
ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
CID 90794440
2-[4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethoxy]naphthalen-1-yl]-N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-2-oxoacetamide
CID 69258418
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide
CID 24968244
5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
CID 52934942

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium (CID 127030284) is 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium is COc1c(NC(=O)C(=O)c2ccc(OCC[N+](C)(C)C)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium?
The InChIKey is NIACFYGCBYZJHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37N3O6S/c1-29(2,3)19-17-23(27(37-7)24(18-19)31-39(8,35)36)30-28(34)26(33)22-13-14-25(38-16-15-32(4,5)6)21-12-10-9-11-20(21)22/h9-14,17-18,31H,15-16H2,1-8H3/p+1.
What are the key properties of 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium?
2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium has a molecular weight of 556.71 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium is sourced from PubChem (CID 127030284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).