N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide

C40H42NO3PS — CID 162393922

IUPACN-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)N(C)S(=O)C(C)(C)C)cc1
InChIInChI=1S/C40H42NO3PS/c1-39(2,3)46(42)41(6)36(28-24-26-29(43-7)27-25-28)32-20-14-21-33-37(32)44-38-34(40(33,4)5)22-15-23-35(38)45(30-16-10-8-11-17-30)31-18-12-9-13-19-31/h8-27,36H,1-7H3/t36-,46?/m0/s1
InChIKeyGHNPMEYVIRKQLF-UAFXIGMRSA-N
MW647.82 g/mol
LogP8.37
Rot. Bonds8

About N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide

N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 162393922) has the molecular formula C40H42NO3PS and a molecular weight of 647.82 g/mol. Its IUPAC name is N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID162393922
Molecular FormulaC40H42NO3PS
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC NameN-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)N(C)S(=O)C(C)(C)C)cc1
InChIInChI=1S/C40H42NO3PS/c1-39(2,3)46(42)41(6)36(28-24-26-29(43-7)27-25-28)32-20-14-21-33-37(32)44-38-34(40(33,4)5)22-15-23-35(38)45(30-16-10-8-11-17-30)31-18-12-9-13-19-31/h8-27,36H,1-7H3/t36-,46?/m0/s1
InChIKeyGHNPMEYVIRKQLF-UAFXIGMRSA-N
XLogP8.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide (CID 162393922) is N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is COc1ccc([C@@H](c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)N(C)S(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is GHNPMEYVIRKQLF-UAFXIGMRSA-N. The full InChI is InChI=1S/C40H42NO3PS/c1-39(2,3)46(42)41(6)36(28-24-26-29(43-7)27-25-28)32-20-14-21-33-37(32)44-38-34(40(33,4)5)22-15-23-35(38)45(30-16-10-8-11-17-30)31-18-12-9-13-19-31/h8-27,36H,1-7H3/t36-,46?/m0/s1.
What are the key properties of N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide?
N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 647.82 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 162393922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).