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

C25H32ClNO4S — CID 57471473

IUPACethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC(=O)OCC)CC2
InChIInChI=1S/C25H32ClNO4S/c1-3-13-32(29,30)14-12-18-8-9-20-10-11-24(27-25(28)31-4-2)23(22(20)16-18)17-19-6-5-7-21(26)15-19/h5-9,15-16,23-24H,3-4,10-14,17H2,1-2H3,(H,27,28)
InChIKeyOGYQEBFUNBBTFW-UHFFFAOYSA-N
MW478.05 g/mol
LogP5.09
Rot. Bonds9

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

ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57471473) has the molecular formula C25H32ClNO4S and a molecular weight of 478.05 g/mol. Its IUPAC name is ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57471473
Molecular FormulaC25H32ClNO4S
Molecular Weight478.05 g/mol
Exact Mass477.17
IUPAC Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC(=O)OCC)CC2
InChIInChI=1S/C25H32ClNO4S/c1-3-13-32(29,30)14-12-18-8-9-20-10-11-24(27-25(28)31-4-2)23(22(20)16-18)17-19-6-5-7-21(26)15-19/h5-9,15-16,23-24H,3-4,10-14,17H2,1-2H3,(H,27,28)
InChIKeyOGYQEBFUNBBTFW-UHFFFAOYSA-N
XLogP5.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.05
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57471473) is ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC(=O)OCC)CC2.
What is the InChIKey of ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is OGYQEBFUNBBTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO4S/c1-3-13-32(29,30)14-12-18-8-9-20-10-11-24(27-25(28)31-4-2)23(22(20)16-18)17-19-6-5-7-21(26)15-19/h5-9,15-16,23-24H,3-4,10-14,17H2,1-2H3,(H,27,28).
What are the key properties of ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 478.05 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57471473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).