1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide

C26H34F2N2O2S — CID 59547733

IUPAC1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide
SMILESCCNC1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O2S/c1-2-29-26-12-10-21-9-7-18(4-3-13-30-33(31,32)17-19-5-6-19)14-22(21)23(26)15-20-8-11-24(27)25(28)16-20/h7-9,11,14,16,19,23,26,29-30H,2-6,10,12-13,15,17H2,1H3
InChIKeyBLCMOWYYKUQCGE-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.48
Rot. Bonds11

About 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide

1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide (PubChem CID 59547733) has the molecular formula C26H34F2N2O2S and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide
PubChem CID59547733
Molecular FormulaC26H34F2N2O2S
Molecular Weight476.63 g/mol
Exact Mass476.23
IUPAC Name1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide
SMILESCCNC1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O2S/c1-2-29-26-12-10-21-9-7-18(4-3-13-30-33(31,32)17-19-5-6-19)14-22(21)23(26)15-20-8-11-24(27)25(28)16-20/h7-9,11,14,16,19,23,26,29-30H,2-6,10,12-13,15,17H2,1H3
InChIKeyBLCMOWYYKUQCGE-UHFFFAOYSA-N
XLogP4.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide (CID 59547733) is 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide is CCNC1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide?
The InChIKey is BLCMOWYYKUQCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O2S/c1-2-29-26-12-10-21-9-7-18(4-3-13-30-33(31,32)17-19-5-6-19)14-22(21)23(26)15-20-8-11-24(27)25(28)16-20/h7-9,11,14,16,19,23,26,29-30H,2-6,10,12-13,15,17H2,1H3.
What are the key properties of 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide?
1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide has a molecular weight of 476.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide is sourced from PubChem (CID 59547733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).