N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide

C31H31N3O6S — CID 67090900

IUPACN-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide
SMILESCOc1c(NC(=O)C(=O)c2cccc3ccccc23)cc(C(C)(C)C)cc1N(C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31N3O6S/c1-31(2,3)21-18-25(32-29(36)27(35)24-17-11-13-20-12-9-10-16-23(20)24)28(40-5)26(19-21)34(4)30(37)33-41(38,39)22-14-7-6-8-15-22/h6-19H,1-5H3,(H,32,36)(H,33,37)
InChIKeyOYUNESQUBLMDSY-UHFFFAOYSA-N
MW573.67 g/mol
LogP5.50
Rot. Bonds7

About N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide

N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide (PubChem CID 67090900) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide
PubChem CID67090900
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC NameN-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide
SMILESCOc1c(NC(=O)C(=O)c2cccc3ccccc23)cc(C(C)(C)C)cc1N(C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31N3O6S/c1-31(2,3)21-18-25(32-29(36)27(35)24-17-11-13-20-12-9-10-16-23(20)24)28(40-5)26(19-21)34(4)30(37)33-41(38,39)22-14-7-6-8-15-22/h6-19H,1-5H3,(H,32,36)(H,33,37)
InChIKeyOYUNESQUBLMDSY-UHFFFAOYSA-N
XLogP5.50
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium
CID 127030284
N-[5-tert-butyl-3-(diacetylamino)-2-methoxyphenyl]acetamide
CID 139069384
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-[3-(dimethylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 26654058
phenyl N-[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamate
CID 140750465
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
2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid
CID 161441001
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091351
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
N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]naphthalene-1-carboxamide
CID 4801217
N-(benzenesulfonyl)-2-[(26,27,28-tributoxy-5,11,17,23-tetratert-butyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetamide
CID 11040383

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide?
The IUPAC name of N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide (CID 67090900) is N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide.
What is the SMILES notation for N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide?
The canonical SMILES for N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide is COc1c(NC(=O)C(=O)c2cccc3ccccc23)cc(C(C)(C)C)cc1N(C)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide?
The InChIKey is OYUNESQUBLMDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-31(2,3)21-18-25(32-29(36)27(35)24-17-11-13-20-12-9-10-16-23(20)24)28(40-5)26(19-21)34(4)30(37)33-41(38,39)22-14-7-6-8-15-22/h6-19H,1-5H3,(H,32,36)(H,33,37).
What are the key properties of N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide?
N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide has a molecular weight of 573.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzenesulfonylcarbamoyl(methyl)amino]-5-tert-butyl-2-methoxyphenyl]-2-naphthalen-1-yl-2-oxoacetamide is sourced from PubChem (CID 67090900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).