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

C27H35N3O3S — CID 57467283

IUPACN-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCC(C)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C#N)c1
InChIInChI=1S/C27H35N3O3S/c1-19(2)30-27-11-9-23-8-10-24(33-13-12-29-34(31,32)18-20-6-7-20)16-25(23)26(27)15-21-4-3-5-22(14-21)17-28/h3-5,8,10,14,16,19-20,26-27,29-30H,6-7,9,11-13,15,18H2,1-2H3
InChIKeyXECNDVLMMLYTOG-UHFFFAOYSA-N
MW481.66 g/mol
LogP3.91
Rot. Bonds11

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

N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57467283) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID57467283
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCC(C)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C#N)c1
InChIInChI=1S/C27H35N3O3S/c1-19(2)30-27-11-9-23-8-10-24(33-13-12-29-34(31,32)18-20-6-7-20)16-25(23)26(27)15-21-4-3-5-22(14-21)17-28/h3-5,8,10,14,16,19-20,26-27,29-30H,6-7,9,11-13,15,18H2,1-2H3
InChIKeyXECNDVLMMLYTOG-UHFFFAOYSA-N
XLogP3.91
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.91
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-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57467283) is N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is CC(C)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C#N)c1.
What is the InChIKey of N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is XECNDVLMMLYTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-19(2)30-27-11-9-23-8-10-24(33-13-12-29-34(31,32)18-20-6-7-20)16-25(23)26(27)15-21-4-3-5-22(14-21)17-28/h3-5,8,10,14,16,19-20,26-27,29-30H,6-7,9,11-13,15,18H2,1-2H3.
What are the key properties of N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 481.66 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-[(3-cyanophenyl)methyl]-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57467283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).