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

C26H33ClN2O5S — CID 57471451

IUPACethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O5S/c1-2-33-26(30)29-25-11-9-20-8-10-22(34-13-12-28-35(31,32)17-18-6-7-18)16-23(20)24(25)15-19-4-3-5-21(27)14-19/h3-5,8,10,14,16,18,24-25,28H,2,6-7,9,11-13,15,17H2,1H3,(H,29,30)
InChIKeyMKFHNJSUKUMJIY-UHFFFAOYSA-N
MW521.08 g/mol
LogP4.44
Rot. Bonds11

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

ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57471451) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57471451
Molecular FormulaC26H33ClN2O5S
Molecular Weight521.08 g/mol
Exact Mass520.18
IUPAC Nameethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O5S/c1-2-33-26(30)29-25-11-9-20-8-10-22(34-13-12-28-35(31,32)17-18-6-7-18)16-23(20)24(25)15-19-4-3-5-21(27)14-19/h3-5,8,10,14,16,18,24-25,28H,2,6-7,9,11-13,15,17H2,1H3,(H,29,30)
InChIKeyMKFHNJSUKUMJIY-UHFFFAOYSA-N
XLogP4.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 54.44
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-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57471451) is ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is MKFHNJSUKUMJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O5S/c1-2-33-26(30)29-25-11-9-20-8-10-22(34-13-12-28-35(31,32)17-18-6-7-18)16-23(20)24(25)15-19-4-3-5-21(27)14-19/h3-5,8,10,14,16,18,24-25,28H,2,6-7,9,11-13,15,17H2,1H3,(H,29,30).
What are the key properties of ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 521.08 g/mol, XLogP of 4.44, 11 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-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57471451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).