7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine

C25H31Cl2NO3S — CID 159693298

IUPAC7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESNC1CCc2ccc(OCCCS(=O)(=O)CCC3CC3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H31Cl2NO3S/c26-23-8-4-18(15-24(23)27)14-22-21-16-20(7-5-19(21)6-9-25(22)28)31-11-1-12-32(29,30)13-10-17-2-3-17/h4-5,7-8,15-17,22,25H,1-3,6,9-14,28H2
InChIKeyMWRLQZNRPFNHBI-UHFFFAOYSA-N
MW496.50 g/mol
LogP5.58
Rot. Bonds10

About 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine

7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 159693298) has the molecular formula C25H31Cl2NO3S and a molecular weight of 496.50 g/mol. Its IUPAC name is 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID159693298
Molecular FormulaC25H31Cl2NO3S
Molecular Weight496.50 g/mol
Exact Mass495.14
IUPAC Name7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESNC1CCc2ccc(OCCCS(=O)(=O)CCC3CC3)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H31Cl2NO3S/c26-23-8-4-18(15-24(23)27)14-22-21-16-20(7-5-19(21)6-9-25(22)28)31-11-1-12-32(29,30)13-10-17-2-3-17/h4-5,7-8,15-17,22,25H,1-3,6,9-14,28H2
InChIKeyMWRLQZNRPFNHBI-UHFFFAOYSA-N
XLogP5.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine (CID 159693298) is 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine is NC1CCc2ccc(OCCCS(=O)(=O)CCC3CC3)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is MWRLQZNRPFNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2NO3S/c26-23-8-4-18(15-24(23)27)14-22-21-16-20(7-5-19(21)6-9-25(22)28)31-11-1-12-32(29,30)13-10-17-2-3-17/h4-5,7-8,15-17,22,25H,1-3,6,9-14,28H2.
What are the key properties of 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 496.50 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 159693298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).