N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide

C25H32N4O3S — CID 57471258

IUPACN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide
SMILESCCN(CCOc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C25H32N4O3S/c1-3-29(33(30,31)22-17-27-28(2)18-22)13-14-32-21-11-9-20-10-12-25(26)24(23(20)16-21)15-19-7-5-4-6-8-19/h4-9,11,16-18,24-25H,3,10,12-15,26H2,1-2H3
InChIKeyIVTKJYYKKBMUOP-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.11
Rot. Bonds9

About N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide

N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide (PubChem CID 57471258) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide
PubChem CID57471258
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide
SMILESCCN(CCOc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C25H32N4O3S/c1-3-29(33(30,31)22-17-27-28(2)18-22)13-14-32-21-11-9-20-10-12-25(26)24(23(20)16-21)15-19-7-5-4-6-8-19/h4-9,11,16-18,24-25H,3,10,12-15,26H2,1-2H3
InChIKeyIVTKJYYKKBMUOP-UHFFFAOYSA-N
XLogP3.11
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide (CID 57471258) is N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide is CCN(CCOc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide?
The InChIKey is IVTKJYYKKBMUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-3-29(33(30,31)22-17-27-28(2)18-22)13-14-32-21-11-9-20-10-12-25(26)24(23(20)16-21)15-19-7-5-4-6-8-19/h4-9,11,16-18,24-25H,3,10,12-15,26H2,1-2H3.
What are the key properties of N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide?
N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide has a molecular weight of 468.62 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-N-ethyl-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 57471258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).