N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide

C26H40NOPS — CID 162393879

IUPACN-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCc1ccccc1[C@H](NS(=O)C(C)(C)C)c1ccccc1P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H40NOPS/c1-19-15-11-12-16-20(19)23(27-30(28)26(8,9)10)21-17-13-14-18-22(21)29(24(2,3)4)25(5,6)7/h11-18,23,27H,1-10H3/t23-,30?/m0/s1
InChIKeyDDRKSUSIFOAIHS-IHOKFDBFSA-N
MW445.65 g/mol
LogP6.84
Rot. Bonds5

About N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide

N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162393879) has the molecular formula C26H40NOPS and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID162393879
Molecular FormulaC26H40NOPS
Molecular Weight445.65 g/mol
Exact Mass445.26
IUPAC NameN-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCc1ccccc1[C@H](NS(=O)C(C)(C)C)c1ccccc1P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H40NOPS/c1-19-15-11-12-16-20(19)23(27-30(28)26(8,9)10)21-17-13-14-18-22(21)29(24(2,3)4)25(5,6)7/h11-18,23,27H,1-10H3/t23-,30?/m0/s1
InChIKeyDDRKSUSIFOAIHS-IHOKFDBFSA-N
XLogP6.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(S)-(2-ditert-butylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 164887402
N-[(R)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393889
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 171672704
N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
(R)-N-[(S)-1-adamantyl-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162420735
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]propane-2-sulfinamide
CID 58570968
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-methylphenyl)acetate
CID 134940254
(R)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(3,5-dimethylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 156620879
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 169448786
2-methyl-N-[(S)-(3-methylfuran-2-yl)-phenylmethyl]propane-2-sulfinamide
CID 102392141
(S)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597654

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 162393879) is N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide is Cc1ccccc1[C@H](NS(=O)C(C)(C)C)c1ccccc1P(C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is DDRKSUSIFOAIHS-IHOKFDBFSA-N. The full InChI is InChI=1S/C26H40NOPS/c1-19-15-11-12-16-20(19)23(27-30(28)26(8,9)10)21-17-13-14-18-22(21)29(24(2,3)4)25(5,6)7/h11-18,23,27H,1-10H3/t23-,30?/m0/s1.
What are the key properties of N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 445.65 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-ditert-butylphosphanylphenyl)-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162393879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).