N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

C25H29F2N3O3S — CID 57467336

IUPACN-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCNC1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H29F2N3O3S/c1-28-25-6-4-18-3-5-21(33-10-8-29-34(31,32)22-7-9-30(2)16-22)15-23(18)24(25)13-17-11-19(26)14-20(27)12-17/h3,5,7,9,11-12,14-16,24-25,28-29H,4,6,8,10,13H2,1-2H3
InChIKeyQBVQYBBXPXKGMD-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.52
Rot. Bonds9

About N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (PubChem CID 57467336) has the molecular formula C25H29F2N3O3S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
PubChem CID57467336
Molecular FormulaC25H29F2N3O3S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCNC1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H29F2N3O3S/c1-28-25-6-4-18-3-5-21(33-10-8-29-34(31,32)22-7-9-30(2)16-22)15-23(18)24(25)13-17-11-19(26)14-20(27)12-17/h3,5,7,9,11-12,14-16,24-25,28-29H,4,6,8,10,13H2,1-2H3
InChIKeyQBVQYBBXPXKGMD-UHFFFAOYSA-N
XLogP3.52
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.52
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-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The IUPAC name of N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (CID 57467336) is N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is CNC1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2C1Cc1cc(F)cc(F)c1.
What is the InChIKey of N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The InChIKey is QBVQYBBXPXKGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3S/c1-28-25-6-4-18-3-5-21(33-10-8-29-34(31,32)22-7-9-30(2)16-22)15-23(18)24(25)13-17-11-19(26)14-20(27)12-17/h3,5,7,9,11-12,14-16,24-25,28-29H,4,6,8,10,13H2,1-2H3.
What are the key properties of N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide has a molecular weight of 489.59 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 57467336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).