2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide

C27H27N5O7S2 — CID 164513524

IUPAC2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N5O7S2/c1-39-19-8-12-21(13-9-19)41(37,38)32(17-27(30)34)25-15-14-24(22-4-2-3-5-23(22)25)31(16-26(29)33)40(35,36)20-10-6-18(28)7-11-20/h2-15H,16-17,28H2,1H3,(H2,29,33)(H2,30,34)
InChIKeyDFIZGWXPFCOCFG-UHFFFAOYSA-N
MW597.68 g/mol
LogP1.79
Rot. Bonds11

About 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide

2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide (PubChem CID 164513524) has the molecular formula C27H27N5O7S2 and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound Name2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide
PubChem CID164513524
Molecular FormulaC27H27N5O7S2
Molecular Weight597.68 g/mol
Exact Mass597.14
IUPAC Name2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N5O7S2/c1-39-19-8-12-21(13-9-19)41(37,38)32(17-27(30)34)25-15-14-24(22-4-2-3-5-23(22)25)31(16-26(29)33)40(35,36)20-10-6-18(28)7-11-20/h2-15H,16-17,28H2,1H3,(H2,29,33)(H2,30,34)
InChIKeyDFIZGWXPFCOCFG-UHFFFAOYSA-N
XLogP1.79
TPSA196.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Naphthalene-1,4-Diylbis(4-Methoxybenzenesulfonamide)
CID 1073725
2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
CID 77461035
2,2'-(Naphthalene-1,4-Diylbis(((4-Methoxyphenyl)sulfonyl)azanediyl))diacetamide
CID 91885637
Keap1-Nrf2-IN-11
CID 164517143
N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 164575886
2-{4-[(isopropylamino)sulfonyl]phenoxy}-N-1-naphthylacetamide
CID 1314065
N-(3,4-Dimethylphenyl)-2-[N-(2-phenylethyl)3,4-dimethoxybenzenesulfonamido]acetamide
CID 1208429
N-(2,5-Dimethylphenyl)-2-[N-(2-phenylethyl)4-methoxybenzenesulfonamido]acetamide
CID 2878889
4-methoxy-N-[4-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]amino]naphthalen-1-yl]benzenesulfonamide
CID 156432223
N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide
CID 164513527
2-(4-methoxy-N-methylsulfonylanilino)-N-naphthalen-1-ylacetamide
CID 999803

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide?
The IUPAC name of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide (CID 164513524) is 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide.
What is the SMILES notation for 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide?
The canonical SMILES for 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide?
The InChIKey is DFIZGWXPFCOCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O7S2/c1-39-19-8-12-21(13-9-19)41(37,38)32(17-27(30)34)25-15-14-24(22-4-2-3-5-23(22)25)31(16-26(29)33)40(35,36)20-10-6-18(28)7-11-20/h2-15H,16-17,28H2,1H3,(H2,29,33)(H2,30,34).
What are the key properties of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide?
2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide has a molecular weight of 597.68 g/mol, XLogP of 1.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-aminophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 164513524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).