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

C27H35ClN2O5S — CID 57476713

IUPACethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)N1CC(COc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(NC(=O)OCC)CC3)C1
InChIInChI=1S/C27H35ClN2O5S/c1-3-12-36(32,33)30-16-20(17-30)18-35-23-10-8-21-9-11-26(29-27(31)34-4-2)25(24(21)15-23)14-19-6-5-7-22(28)13-19/h5-8,10,13,15,20,25-26H,3-4,9,11-12,14,16-18H2,1-2H3,(H,29,31)
InChIKeyHRMURBAIJGSNMA-UHFFFAOYSA-N
MW535.11 g/mol
LogP4.78
Rot. Bonds10

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

ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57476713) has the molecular formula C27H35ClN2O5S and a molecular weight of 535.11 g/mol. Its IUPAC name is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57476713
Molecular FormulaC27H35ClN2O5S
Molecular Weight535.11 g/mol
Exact Mass534.20
IUPAC Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)N1CC(COc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(NC(=O)OCC)CC3)C1
InChIInChI=1S/C27H35ClN2O5S/c1-3-12-36(32,33)30-16-20(17-30)18-35-23-10-8-21-9-11-26(29-27(31)34-4-2)25(24(21)15-23)14-19-6-5-7-22(28)13-19/h5-8,10,13,15,20,25-26H,3-4,9,11-12,14,16-18H2,1-2H3,(H,29,31)
InChIKeyHRMURBAIJGSNMA-UHFFFAOYSA-N
XLogP4.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.11
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57476713) is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCCS(=O)(=O)N1CC(COc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(NC(=O)OCC)CC3)C1.
What is the InChIKey of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is HRMURBAIJGSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O5S/c1-3-12-36(32,33)30-16-20(17-30)18-35-23-10-8-21-9-11-26(29-27(31)34-4-2)25(24(21)15-23)14-19-6-5-7-22(28)13-19/h5-8,10,13,15,20,25-26H,3-4,9,11-12,14,16-18H2,1-2H3,(H,29,31).
What are the key properties of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 535.11 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57476713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).