N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide

C30H35N3O6S — CID 24965399

IUPACN-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCCCC#N)c3ccccc23)c1OC
InChIInChI=1S/C30H35N3O6S/c1-6-17-40(36,37)33-25-19-20(30(2,3)4)18-24(28(25)38-5)32-29(35)27(34)23-13-14-26(39-16-10-9-15-31)22-12-8-7-11-21(22)23/h7-8,11-14,18-19,33H,6,9-10,16-17H2,1-5H3,(H,32,35)
InChIKeyLINCVPFRSZVULF-UHFFFAOYSA-N
MW565.69 g/mol
LogP5.80
Rot. Bonds12

About N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide

N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24965399) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide
PubChem CID24965399
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC NameN-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCCCC#N)c3ccccc23)c1OC
InChIInChI=1S/C30H35N3O6S/c1-6-17-40(36,37)33-25-19-20(30(2,3)4)18-24(28(25)38-5)32-29(35)27(34)23-13-14-26(39-16-10-9-15-31)22-12-8-7-11-21(22)23/h7-8,11-14,18-19,33H,6,9-10,16-17H2,1-5H3,(H,32,35)
InChIKeyLINCVPFRSZVULF-UHFFFAOYSA-N
XLogP5.80
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091351
2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium
CID 127030284
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-[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
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
[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid
CID 121255533
(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
[5-tert-butyl-3-(3-hydroxypropylsulfonylamino)-2-methoxyphenyl]carbamic acid
CID 121268677
N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24965755
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 N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide (CID 24965399) is N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide is CCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCCCC#N)c3ccccc23)c1OC.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is LINCVPFRSZVULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-6-17-40(36,37)33-25-19-20(30(2,3)4)18-24(28(25)38-5)32-29(35)27(34)23-13-14-26(39-16-10-9-15-31)22-12-8-7-11-21(22)23/h7-8,11-14,18-19,33H,6,9-10,16-17H2,1-5H3,(H,32,35).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide?
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 565.69 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24965399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).