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

C27H35ClN2O5S — CID 57471454

IUPACethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCN(C)S(=O)(=O)CC3CC3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C27H35ClN2O5S/c1-3-34-27(31)29-26-12-10-21-9-11-23(35-14-13-30(2)36(32,33)18-19-7-8-19)17-24(21)25(26)16-20-5-4-6-22(28)15-20/h4-6,9,11,15,17,19,25-26H,3,7-8,10,12-14,16,18H2,1-2H3,(H,29,31)
InChIKeyLFEPLJFOEOEBGL-UHFFFAOYSA-N
MW535.11 g/mol
LogP4.78
Rot. Bonds11

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

ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57471454) 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-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57471454
Molecular FormulaC27H35ClN2O5S
Molecular Weight535.11 g/mol
Exact Mass534.20
IUPAC Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCN(C)S(=O)(=O)CC3CC3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C27H35ClN2O5S/c1-3-34-27(31)29-26-12-10-21-9-11-23(35-14-13-30(2)36(32,33)18-19-7-8-19)17-24(21)25(26)16-20-5-4-6-22(28)15-20/h4-6,9,11,15,17,19,25-26H,3,7-8,10,12-14,16,18H2,1-2H3,(H,29,31)
InChIKeyLFEPLJFOEOEBGL-UHFFFAOYSA-N
XLogP4.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.11
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-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57471454) is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCN(C)S(=O)(=O)CC3CC3)cc2C1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is LFEPLJFOEOEBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O5S/c1-3-34-27(31)29-26-12-10-21-9-11-23(35-14-13-30(2)36(32,33)18-19-7-8-19)17-24(21)25(26)16-20-5-4-6-22(28)15-20/h4-6,9,11,15,17,19,25-26H,3,7-8,10,12-14,16,18H2,1-2H3,(H,29,31).
What are the key properties of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 535.11 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-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57471454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).