N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide

C21H27ClN2O2S — CID 57471310

IUPACN-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIInChI=1S/C21H27ClN2O2S/c1-2-10-27(25,26)24-14-16-6-7-17-8-9-21(23)20(19(17)13-16)12-15-4-3-5-18(22)11-15/h3-7,11,13,20-21,24H,2,8-10,12,14,23H2,1H3
InChIKeyGPJZDFFHRGHLEJ-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.77
Rot. Bonds7

About N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide

N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide (PubChem CID 57471310) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
PubChem CID57471310
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC NameN-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIInChI=1S/C21H27ClN2O2S/c1-2-10-27(25,26)24-14-16-6-7-17-8-9-21(23)20(19(17)13-16)12-15-4-3-5-18(22)11-15/h3-7,11,13,20-21,24H,2,8-10,12,14,23H2,1H3
InChIKeyGPJZDFFHRGHLEJ-UHFFFAOYSA-N
XLogP3.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide (CID 57471310) is N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2.
What is the InChIKey of N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide?
The InChIKey is GPJZDFFHRGHLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-2-10-27(25,26)24-14-16-6-7-17-8-9-21(23)20(19(17)13-16)12-15-4-3-5-18(22)11-15/h3-7,11,13,20-21,24H,2,8-10,12,14,23H2,1H3.
What are the key properties of N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide?
N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 406.98 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 57471310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).