ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate

C34H32Cl2N2O10S2 — CID 155007430

IUPACethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
SMILESCCOC(=O)CN(Sc1cc2c(cc1Cl)OCCO2)c1ccc(N(CC(=O)OCC)S(=O)(=O)c2cc3c(cc2Cl)OCCO3)c2ccccc12
InChIInChI=1S/C34H32Cl2N2O10S2/c1-3-43-33(39)19-37(49-31-17-29-27(15-23(31)35)45-11-13-47-29)25-9-10-26(22-8-6-5-7-21(22)25)38(20-34(40)44-4-2)50(41,42)32-18-30-28(16-24(32)36)46-12-14-48-30/h5-10,15-18H,3-4,11-14,19-20H2,1-2H3
InChIKeyBERCTDRGPDELTD-UHFFFAOYSA-N
MW763.67 g/mol
LogP6.52
Rot. Bonds12

About ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate

ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate (PubChem CID 155007430) has the molecular formula C34H32Cl2N2O10S2 and a molecular weight of 763.67 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
PubChem CID155007430
Molecular FormulaC34H32Cl2N2O10S2
Molecular Weight763.67 g/mol
Exact Mass762.09
IUPAC Nameethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
SMILESCCOC(=O)CN(Sc1cc2c(cc1Cl)OCCO2)c1ccc(N(CC(=O)OCC)S(=O)(=O)c2cc3c(cc2Cl)OCCO3)c2ccccc12
InChIInChI=1S/C34H32Cl2N2O10S2/c1-3-43-33(39)19-37(49-31-17-29-27(15-23(31)35)45-11-13-47-29)25-9-10-26(22-8-6-5-7-21(22)25)38(20-34(40)44-4-2)50(41,42)32-18-30-28(16-24(32)36)46-12-14-48-30/h5-10,15-18H,3-4,11-14,19-20H2,1-2H3
InChIKeyBERCTDRGPDELTD-UHFFFAOYSA-N
XLogP6.52
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.67
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
CID 154998105
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
CID 164958145
ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
CID 154653342
ethyl 2-(2,4-dichloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50892167
ethyl 2-(4-bromo-N-(4-bromophenyl)sulfonyl-2-chloroanilino)acetate
CID 50893261
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-2-benzyl-4-chloroanilino]acetate
CID 143193900
ethyl 2-[N-(1,3-benzodioxol-5-ylsulfanyl)-4-chloro-2-[hydroxy-(2-methylphenyl)methyl]anilino]acetate
CID 143193875
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 155007418
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222
propan-2-yl 2-[(2,5-dichlorophenyl)sulfonyl-naphthalen-1-ylamino]acetate
CID 50893883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
The IUPAC name of ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate (CID 155007430) is ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
The canonical SMILES for ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate is CCOC(=O)CN(Sc1cc2c(cc1Cl)OCCO2)c1ccc(N(CC(=O)OCC)S(=O)(=O)c2cc3c(cc2Cl)OCCO3)c2ccccc12.
What is the InChIKey of ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
The InChIKey is BERCTDRGPDELTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N2O10S2/c1-3-43-33(39)19-37(49-31-17-29-27(15-23(31)35)45-11-13-47-29)25-9-10-26(22-8-6-5-7-21(22)25)38(20-34(40)44-4-2)50(41,42)32-18-30-28(16-24(32)36)46-12-14-48-30/h5-10,15-18H,3-4,11-14,19-20H2,1-2H3.
What are the key properties of ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate has a molecular weight of 763.67 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 155007430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).