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

C28H25N5O7S3 — CID 164612152

IUPAC2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N=C=S)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H25N5O7S3/c1-40-20-8-12-22(13-9-20)43(38,39)33(17-28(30)35)26-15-14-25(23-4-2-3-5-24(23)26)32(16-27(29)34)42(36,37)21-10-6-19(7-11-21)31-18-41/h2-15H,16-17H2,1H3,(H2,29,34)(H2,30,35)
InChIKeyOLNOWMNEHRFYCP-UHFFFAOYSA-N
MW639.74 g/mol
LogP2.94
Rot. Bonds12

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

2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide (PubChem CID 164612152) has the molecular formula C28H25N5O7S3 and a molecular weight of 639.74 g/mol. Its IUPAC name is 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound Name2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide
PubChem CID164612152
Molecular FormulaC28H25N5O7S3
Molecular Weight639.74 g/mol
Exact Mass639.09
IUPAC Name2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N=C=S)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H25N5O7S3/c1-40-20-8-12-22(13-9-20)43(38,39)33(17-28(30)35)26-15-14-25(23-4-2-3-5-24(23)26)32(16-27(29)34)42(36,37)21-10-6-19(7-11-21)31-18-41/h2-15H,16-17H2,1H3,(H2,29,34)(H2,30,35)
InChIKeyOLNOWMNEHRFYCP-UHFFFAOYSA-N
XLogP2.94
TPSA182.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.74
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[(4-Aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide
CID 164513524
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
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
2-[(ethylsulfonyl)(4-methoxyphenyl)amino]-N-naphthylacetamide
CID 3436561

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide?
The IUPAC name of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide (CID 164612152) is 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide.
What is the SMILES notation for 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide?
The canonical SMILES for 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N=C=S)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide?
The InChIKey is OLNOWMNEHRFYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O7S3/c1-40-20-8-12-22(13-9-20)43(38,39)33(17-28(30)35)26-15-14-25(23-4-2-3-5-24(23)26)32(16-27(29)34)42(36,37)21-10-6-19(7-11-21)31-18-41/h2-15H,16-17H2,1H3,(H2,29,34)(H2,30,35).
What are the key properties of 2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide?
2-[[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide has a molecular weight of 639.74 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-isothiocyanatophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 164612152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).