2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C50H57BrN4O4S2 — CID 158448759

IUPAC2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESBrCCc1ccc2ccccc2c1.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCc3ccc4ccccc4c3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21
InChIInChI=1S/C25H28N2O2S.C13H18N2O2S.C12H11Br/c1-25(21-8-5-9-22(15-21)26-30(2,28)29)23-16-27(17-24(23)25)13-12-18-10-11-19-6-3-4-7-20(19)14-18;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h3-11,14-15,23-24,26H,12-13,16-17H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-6,9H,7-8H2
InChIKeyHDSFZZNKIIGESZ-UHFFFAOYSA-N
MW922.07 g/mol
LogP9.22
Rot. Bonds11

About 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 158448759) has the molecular formula C50H57BrN4O4S2 and a molecular weight of 922.07 g/mol. Its IUPAC name is 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID158448759
Molecular FormulaC50H57BrN4O4S2
Molecular Weight922.07 g/mol
Exact Mass920.30
IUPAC Name2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESBrCCc1ccc2ccccc2c1.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCc3ccc4ccccc4c3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21
InChIInChI=1S/C25H28N2O2S.C13H18N2O2S.C12H11Br/c1-25(21-8-5-9-22(15-21)26-30(2,28)29)23-16-27(17-24(23)25)13-12-18-10-11-19-6-3-4-7-20(19)14-18;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h3-11,14-15,23-24,26H,12-13,16-17H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-6,9H,7-8H2
InChIKeyHDSFZZNKIIGESZ-UHFFFAOYSA-N
XLogP9.22
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.07
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 158448759) is 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is BrCCc1ccc2ccccc2c1.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCc3ccc4ccccc4c3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.
What is the InChIKey of 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is HDSFZZNKIIGESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S.C13H18N2O2S.C12H11Br/c1-25(21-8-5-9-22(15-21)26-30(2,28)29)23-16-27(17-24(23)25)13-12-18-10-11-19-6-3-4-7-20(19)14-18;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h3-11,14-15,23-24,26H,12-13,16-17H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-6,9H,7-8H2.
What are the key properties of 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 922.07 g/mol, XLogP of 9.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)naphthalene;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(2-naphthalen-2-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 158448759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).