N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C26H34N2O4S — CID 57471439

IUPACN-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(NC1COC1)CC2
InChIInChI=1S/C26H34N2O4S/c29-33(30,18-20-6-7-20)27-12-13-32-23-10-8-21-9-11-26(28-22-16-31-17-22)25(24(21)15-23)14-19-4-2-1-3-5-19/h1-5,8,10,15,20,22,25-28H,6-7,9,11-14,16-18H2
InChIKeyVCVBRGTYHGRWQV-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.02
Rot. Bonds11

About N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57471439) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID57471439
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC NameN-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(NC1COC1)CC2
InChIInChI=1S/C26H34N2O4S/c29-33(30,18-20-6-7-20)27-12-13-32-23-10-8-21-9-11-26(28-22-16-31-17-22)25(24(21)15-23)14-19-4-2-1-3-5-19/h1-5,8,10,15,20,22,25-28H,6-7,9,11-14,16-18H2
InChIKeyVCVBRGTYHGRWQV-UHFFFAOYSA-N
XLogP3.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.02
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 N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57471439) is N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(NC1COC1)CC2.
What is the InChIKey of N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is VCVBRGTYHGRWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c29-33(30,18-20-6-7-20)27-12-13-32-23-10-8-21-9-11-26(28-22-16-31-17-22)25(24(21)15-23)14-19-4-2-1-3-5-19/h1-5,8,10,15,20,22,25-28H,6-7,9,11-14,16-18H2.
What are the key properties of N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57471439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).