N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide

C40H33BrNO2PS — CID 164678447

IUPACN-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccccc2c1-c1c(P(Br)(Cc2ccccc2)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C40H33BrNO2PS/c1-46(43,44)42-37-27-25-31-17-11-13-23-35(31)39(37)40-36-24-14-12-18-32(36)26-28-38(40)45(41,33-19-7-3-8-20-33,34-21-9-4-10-22-34)29-30-15-5-2-6-16-30/h2-28,42H,29H2,1H3
InChIKeyGBABBOXWONRBRG-UHFFFAOYSA-N
MW702.65 g/mol
LogP9.37
Rot. Bonds8

About N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide

N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide (PubChem CID 164678447) has the molecular formula C40H33BrNO2PS and a molecular weight of 702.65 g/mol. Its IUPAC name is N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide
PubChem CID164678447
Molecular FormulaC40H33BrNO2PS
Molecular Weight702.65 g/mol
Exact Mass701.12
IUPAC NameN-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccccc2c1-c1c(P(Br)(Cc2ccccc2)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C40H33BrNO2PS/c1-46(43,44)42-37-27-25-31-17-11-13-23-35(31)39(37)40-36-24-14-12-18-32(36)26-28-38(40)45(41,33-19-7-3-8-20-33,34-21-9-4-10-22-34)29-30-15-5-2-6-16-30/h2-28,42H,29H2,1H3
InChIKeyGBABBOXWONRBRG-UHFFFAOYSA-N
XLogP9.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.65
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide (CID 164678447) is N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2ccccc2c1-c1c(P(Br)(Cc2ccccc2)(c2ccccc2)c2ccccc2)ccc2ccccc12.
What is the InChIKey of N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is GBABBOXWONRBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BrNO2PS/c1-46(43,44)42-37-27-25-31-17-11-13-23-35(31)39(37)40-36-24-14-12-18-32(36)26-28-38(40)45(41,33-19-7-3-8-20-33,34-21-9-4-10-22-34)29-30-15-5-2-6-16-30/h2-28,42H,29H2,1H3.
What are the key properties of N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide?
N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 702.65 g/mol, XLogP of 9.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzyl-bromo-diphenyl-λ5-phosphanyl)naphthalen-1-yl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 164678447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).