2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide

C34H37N5O9S4 — CID 164615618

IUPAC2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(SCCOCCOCCN=C=S)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H37N5O9S4/c1-46-25-6-10-27(11-7-25)51(42,43)38(22-33(35)40)31-14-15-32(30-5-3-2-4-29(30)31)39(23-34(36)41)52(44,45)28-12-8-26(9-13-28)50-21-20-48-19-18-47-17-16-37-24-49/h2-15H,16-23H2,1H3,(H2,35,40)(H2,36,41)
InChIKeyIOFWMVMAYGNGOQ-UHFFFAOYSA-N
MW787.96 g/mol
LogP3.44
Rot. Bonds21

About 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide

2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide (PubChem CID 164615618) has the molecular formula C34H37N5O9S4 and a molecular weight of 787.96 g/mol. Its IUPAC name is 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound Name2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
PubChem CID164615618
Molecular FormulaC34H37N5O9S4
Molecular Weight787.96 g/mol
Exact Mass787.15
IUPAC Name2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(SCCOCCOCCN=C=S)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H37N5O9S4/c1-46-25-6-10-27(11-7-25)51(42,43)38(22-33(35)40)31-14-15-32(30-5-3-2-4-29(30)31)39(23-34(36)41)52(44,45)28-12-8-26(9-13-28)50-21-20-48-19-18-47-17-16-37-24-49/h2-15H,16-23H2,1H3,(H2,35,40)(H2,36,41)
InChIKeyIOFWMVMAYGNGOQ-UHFFFAOYSA-N
XLogP3.44
TPSA200.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.96
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
CID 175359559
3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide
CID 175679074
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpyrazin-1-yl)acetamide
CID 164513526
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1203964
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30278199
2-(N-(4-bromophenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 50895197
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30278169
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 139894958

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
The IUPAC name of 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide (CID 164615618) is 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide.
What is the SMILES notation for 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
The canonical SMILES for 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(SCCOCCOCCN=C=S)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
The InChIKey is IOFWMVMAYGNGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O9S4/c1-46-25-6-10-27(11-7-25)51(42,43)38(22-33(35)40)31-14-15-32(30-5-3-2-4-29(30)31)39(23-34(36)41)52(44,45)28-12-8-26(9-13-28)50-21-20-48-19-18-47-17-16-37-24-49/h2-15H,16-23H2,1H3,(H2,35,40)(H2,36,41).
What are the key properties of 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide has a molecular weight of 787.96 g/mol, XLogP of 3.44, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 164615618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).