4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide

C19H25NO2SSe — CID 134831566

IUPAC4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(C)C)[C@@H](C)[Se]c2ccccc2)cc1
InChIInChI=1S/C19H25NO2SSe/c1-14(2)19(16(4)24-18-8-6-5-7-9-18)20-23(21,22)17-12-10-15(3)11-13-17/h5-14,16,19-20H,1-4H3/t16-,19-/m1/s1
InChIKeyBHBGOFALFVSGBA-VQIMIIECSA-N
MW410.44 g/mol
LogP3.14
Rot. Bonds7

About 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide

4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide (PubChem CID 134831566) has the molecular formula C19H25NO2SSe and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide
PubChem CID134831566
Molecular FormulaC19H25NO2SSe
Molecular Weight410.44 g/mol
Exact Mass411.08
IUPAC Name4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(C)C)[C@@H](C)[Se]c2ccccc2)cc1
InChIInChI=1S/C19H25NO2SSe/c1-14(2)19(16(4)24-18-8-6-5-7-9-18)20-23(21,22)17-12-10-15(3)11-13-17/h5-14,16,19-20H,1-4H3/t16-,19-/m1/s1
InChIKeyBHBGOFALFVSGBA-VQIMIIECSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(3R,4S)-2-methyl-4-phenylsulfanylpentan-3-yl]benzenesulfonamide
CID 134832138
4-methyl-N-(2-phenyl-2-phenylselanylethyl)benzenesulfonamide
CID 86197769
N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 54762323
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
4-methyl-N-[(2S)-1-phenyl-3-phenylselanylpropan-2-yl]benzenesulfonamide
CID 50993309
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide (CID 134831566) is 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C(C)C)[C@@H](C)[Se]c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide?
The InChIKey is BHBGOFALFVSGBA-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25NO2SSe/c1-14(2)19(16(4)24-18-8-6-5-7-9-18)20-23(21,22)17-12-10-15(3)11-13-17/h5-14,16,19-20H,1-4H3/t16-,19-/m1/s1.
What are the key properties of 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide?
4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide has a molecular weight of 410.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3R,4R)-2-methyl-4-phenylselanylpentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 134831566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).