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

C26H35ClN2O5S — CID 59547746

IUPACethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)N(C)CCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC(=O)OCC)CC2
InChIInChI=1S/C26H35ClN2O5S/c1-4-15-35(31,32)29(3)13-14-34-22-11-9-20-10-12-25(28-26(30)33-5-2)24(23(20)18-22)17-19-7-6-8-21(27)16-19/h6-9,11,16,18,24-25H,4-5,10,12-15,17H2,1-3H3,(H,28,30)
InChIKeySEMIYAVYWMYDNZ-UHFFFAOYSA-N
MW523.10 g/mol
LogP4.78
Rot. Bonds11

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

ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 59547746) has the molecular formula C26H35ClN2O5S and a molecular weight of 523.10 g/mol. Its IUPAC name is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID59547746
Molecular FormulaC26H35ClN2O5S
Molecular Weight523.10 g/mol
Exact Mass522.20
IUPAC Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)N(C)CCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC(=O)OCC)CC2
InChIInChI=1S/C26H35ClN2O5S/c1-4-15-35(31,32)29(3)13-14-34-22-11-9-20-10-12-25(28-26(30)33-5-2)24(23(20)18-22)17-19-7-6-8-21(27)16-19/h6-9,11,16,18,24-25H,4-5,10,12-15,17H2,1-3H3,(H,28,30)
InChIKeySEMIYAVYWMYDNZ-UHFFFAOYSA-N
XLogP4.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.10
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 59547746) is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(NC(=O)OCC)CC2.
What is the InChIKey of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is SEMIYAVYWMYDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O5S/c1-4-15-35(31,32)29(3)13-14-34-22-11-9-20-10-12-25(28-26(30)33-5-2)24(23(20)18-22)17-19-7-6-8-21(27)16-19/h6-9,11,16,18,24-25H,4-5,10,12-15,17H2,1-3H3,(H,28,30).
What are the key properties of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 523.10 g/mol, XLogP of 4.78, 11 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-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 59547746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).