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

C24H31ClN2O5S — CID 57476706

IUPACethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O5S/c1-3-31-24(28)27-23-11-9-18-8-10-20(32-13-12-26-33(29,30)4-2)16-21(18)22(23)15-17-6-5-7-19(25)14-17/h5-8,10,14,16,22-23,26H,3-4,9,11-13,15H2,1-2H3,(H,27,28)
InChIKeyFWAWHSQIWVHPGT-UHFFFAOYSA-N
MW495.04 g/mol
LogP4.05
Rot. Bonds10

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

ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57476706) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57476706
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O5S/c1-3-31-24(28)27-23-11-9-18-8-10-20(32-13-12-26-33(29,30)4-2)16-21(18)22(23)15-17-6-5-7-19(25)14-17/h5-8,10,14,16,22-23,26H,3-4,9,11-13,15H2,1-2H3,(H,27,28)
InChIKeyFWAWHSQIWVHPGT-UHFFFAOYSA-N
XLogP4.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 54.05
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-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57476706) is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC)cc2C1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is FWAWHSQIWVHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-3-31-24(28)27-23-11-9-18-8-10-20(32-13-12-26-33(29,30)4-2)16-21(18)22(23)15-17-6-5-7-19(25)14-17/h5-8,10,14,16,22-23,26H,3-4,9,11-13,15H2,1-2H3,(H,27,28).
What are the key properties of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 495.04 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57476706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).