ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C23H28Cl2N2O5S — CID 57476704

IUPACethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(C)(=O)=O)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O5S/c1-3-31-23(28)27-22-9-6-16-5-7-17(32-11-10-26-33(2,29)30)14-18(16)19(22)12-15-4-8-20(24)21(25)13-15/h4-5,7-8,13-14,19,22,26H,3,6,9-12H2,1-2H3,(H,27,28)
InChIKeyRKMCSKPQRCIKAB-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.31
Rot. Bonds9

About ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57476704) has the molecular formula C23H28Cl2N2O5S and a molecular weight of 515.46 g/mol. Its IUPAC name is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57476704
Molecular FormulaC23H28Cl2N2O5S
Molecular Weight515.46 g/mol
Exact Mass514.11
IUPAC Nameethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(C)(=O)=O)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O5S/c1-3-31-23(28)27-22-9-6-16-5-7-17(32-11-10-26-33(2,29)30)14-18(16)19(22)12-15-4-8-20(24)21(25)13-15/h4-5,7-8,13-14,19,22,26H,3,6,9-12H2,1-2H3,(H,27,28)
InChIKeyRKMCSKPQRCIKAB-UHFFFAOYSA-N
XLogP4.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57476704) is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(C)(=O)=O)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is RKMCSKPQRCIKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O5S/c1-3-31-23(28)27-22-9-6-16-5-7-17(32-11-10-26-33(2,29)30)14-18(16)19(22)12-15-4-8-20(24)21(25)13-15/h4-5,7-8,13-14,19,22,26H,3,6,9-12H2,1-2H3,(H,27,28).
What are the key properties of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 515.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57476704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).