1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide

C27H33Cl2FN2O3S — CID 57467261

IUPAC1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N1CCC(F)C1)CC2
InChIInChI=1S/C27H33Cl2FN2O3S/c28-25-7-3-19(14-26(25)29)13-24-23-15-22(35-12-10-31-36(33,34)17-18-1-2-18)6-4-20(23)5-8-27(24)32-11-9-21(30)16-32/h3-4,6-7,14-15,18,21,24,27,31H,1-2,5,8-13,16-17H2
InChIKeyKWNAEWYQYPOIBQ-UHFFFAOYSA-N
MW555.54 g/mol
LogP5.39
Rot. Bonds10

About 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide

1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide (PubChem CID 57467261) has the molecular formula C27H33Cl2FN2O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
PubChem CID57467261
Molecular FormulaC27H33Cl2FN2O3S
Molecular Weight555.54 g/mol
Exact Mass554.16
IUPAC Name1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N1CCC(F)C1)CC2
InChIInChI=1S/C27H33Cl2FN2O3S/c28-25-7-3-19(14-26(25)29)13-24-23-15-22(35-12-10-31-36(33,34)17-18-1-2-18)6-4-20(23)5-8-27(24)32-11-9-21(30)16-32/h3-4,6-7,14-15,18,21,24,27,31H,1-2,5,8-13,16-17H2
InChIKeyKWNAEWYQYPOIBQ-UHFFFAOYSA-N
XLogP5.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide (CID 57467261) is 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N1CCC(F)C1)CC2.
What is the InChIKey of 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
The InChIKey is KWNAEWYQYPOIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN2O3S/c28-25-7-3-19(14-26(25)29)13-24-23-15-22(35-12-10-31-36(33,34)17-18-1-2-18)6-4-20(23)5-8-27(24)32-11-9-21(30)16-32/h3-4,6-7,14-15,18,21,24,27,31H,1-2,5,8-13,16-17H2.
What are the key properties of 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide has a molecular weight of 555.54 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 57467261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).