(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide

C33H44N2O3S — CID 136786532

IUPAC(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide
SMILESCC(C)[C@@H](CS(=O)(=O)NC(c1ccccc1)c1ccccc1)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H44N2O3S/c1-23(2)29(34-21-26-19-27(32(3,4)5)20-28(31(26)36)33(6,7)8)22-39(37,38)35-30(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-21,23,29-30,35-36H,22H2,1-8H3/b34-21+/t29-/m1/s1
InChIKeyUHBNKOMNMWUILB-KHIJKKSWSA-N
MW548.79 g/mol
LogP7.14
Rot. Bonds9

About (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide

(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide (PubChem CID 136786532) has the molecular formula C33H44N2O3S and a molecular weight of 548.79 g/mol. Its IUPAC name is (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide
PubChem CID136786532
Molecular FormulaC33H44N2O3S
Molecular Weight548.79 g/mol
Exact Mass548.31
IUPAC Name(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide
SMILESCC(C)[C@@H](CS(=O)(=O)NC(c1ccccc1)c1ccccc1)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H44N2O3S/c1-23(2)29(34-21-26-19-27(32(3,4)5)20-28(31(26)36)33(6,7)8)22-39(37,38)35-30(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-21,23,29-30,35-36H,22H2,1-8H3/b34-21+/t29-/m1/s1
InChIKeyUHBNKOMNMWUILB-KHIJKKSWSA-N
XLogP7.14
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol
CID 136880146
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 139161245
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)acetamide
CID 136814304
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
CID 139264727
1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 140702846
2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 136760092

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide?
The IUPAC name of (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide (CID 136786532) is (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide?
The canonical SMILES for (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide is CC(C)[C@@H](CS(=O)(=O)NC(c1ccccc1)c1ccccc1)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide?
The InChIKey is UHBNKOMNMWUILB-KHIJKKSWSA-N. The full InChI is InChI=1S/C33H44N2O3S/c1-23(2)29(34-21-26-19-27(32(3,4)5)20-28(31(26)36)33(6,7)8)22-39(37,38)35-30(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-21,23,29-30,35-36H,22H2,1-8H3/b34-21+/t29-/m1/s1.
What are the key properties of (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide?
(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide has a molecular weight of 548.79 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 136786532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).