1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine

C22H28ClNO2S — CID 57467380

IUPAC1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIInChI=1S/C22H28ClNO2S/c1-2-11-27(25,26)12-10-16-6-7-18-8-9-22(24)21(20(18)14-16)15-17-4-3-5-19(23)13-17/h3-7,13-14,21-22H,2,8-12,15,24H2,1H3
InChIKeyYDXMAGHLMCMVLM-UHFFFAOYSA-N
MW405.99 g/mol
LogP4.31
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine

1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 57467380) has the molecular formula C22H28ClNO2S and a molecular weight of 405.99 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID57467380
Molecular FormulaC22H28ClNO2S
Molecular Weight405.99 g/mol
Exact Mass405.15
IUPAC Name1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIInChI=1S/C22H28ClNO2S/c1-2-11-27(25,26)12-10-16-6-7-18-8-9-22(24)21(20(18)14-16)15-17-4-3-5-19(23)13-17/h3-7,13-14,21-22H,2,8-12,15,24H2,1H3
InChIKeyYDXMAGHLMCMVLM-UHFFFAOYSA-N
XLogP4.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.99
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 57467380) is 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine is CCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is YDXMAGHLMCMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2S/c1-2-11-27(25,26)12-10-16-6-7-18-8-9-22(24)21(20(18)14-16)15-17-4-3-5-19(23)13-17/h3-7,13-14,21-22H,2,8-12,15,24H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 405.99 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 57467380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).