N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide

C30H42NOPS — CID 162393893

IUPACN-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN([C@H](c1ccccc1P(C(C)(C)C)C(C)(C)C)c1cccc2ccccc12)S(=O)C(C)(C)C
InChIInChI=1S/C30H42NOPS/c1-28(2,3)33(29(4,5)6)26-21-14-13-19-25(26)27(31(10)34(32)30(7,8)9)24-20-15-17-22-16-11-12-18-23(22)24/h11-21,27H,1-10H3/t27-,34?/m0/s1
InChIKeyIQYXPXYFJPUPIE-DVRVPOOOSA-N
MW495.71 g/mol
LogP8.03
Rot. Bonds5

About N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide

N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 162393893) has the molecular formula C30H42NOPS and a molecular weight of 495.71 g/mol. Its IUPAC name is N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID162393893
Molecular FormulaC30H42NOPS
Molecular Weight495.71 g/mol
Exact Mass495.27
IUPAC NameN-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN([C@H](c1ccccc1P(C(C)(C)C)C(C)(C)C)c1cccc2ccccc12)S(=O)C(C)(C)C
InChIInChI=1S/C30H42NOPS/c1-28(2,3)33(29(4,5)6)26-21-14-13-19-25(26)27(31(10)34(32)30(7,8)9)24-20-15-17-22-16-11-12-18-23(22)24/h11-21,27H,1-10H3/t27-,34?/m0/s1
InChIKeyIQYXPXYFJPUPIE-DVRVPOOOSA-N
XLogP8.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide (CID 162393893) is N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide is CN([C@H](c1ccccc1P(C(C)(C)C)C(C)(C)C)c1cccc2ccccc12)S(=O)C(C)(C)C.
What is the InChIKey of N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is IQYXPXYFJPUPIE-DVRVPOOOSA-N. The full InChI is InChI=1S/C30H42NOPS/c1-28(2,3)33(29(4,5)6)26-21-14-13-19-25(26)27(31(10)34(32)30(7,8)9)24-20-15-17-22-16-11-12-18-23(22)24/h11-21,27H,1-10H3/t27-,34?/m0/s1.
What are the key properties of N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 495.71 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 162393893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).