N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide

C28H33BrN2OS — CID 164702773

IUPACN-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)[C@@H](NS(=O)C(C)(C)C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H33BrN2OS/c1-20(2)25(31-33(32)28(3,4)5)27(23-16-18-24(29)19-17-23)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-20,25,27,31H,1-5H3/t25-,27+,33?/m1/s1
InChIKeyAQGNLGDANKWIFN-ONSWHRRZSA-N
MW525.56 g/mol
LogP7.10
Rot. Bonds8

About N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 164702773) has the molecular formula C28H33BrN2OS and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID164702773
Molecular FormulaC28H33BrN2OS
Molecular Weight525.56 g/mol
Exact Mass524.15
IUPAC NameN-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)[C@@H](NS(=O)C(C)(C)C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H33BrN2OS/c1-20(2)25(31-33(32)28(3,4)5)27(23-16-18-24(29)19-17-23)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-20,25,27,31H,1-5H3/t25-,27+,33?/m1/s1
InChIKeyAQGNLGDANKWIFN-ONSWHRRZSA-N
XLogP7.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 89462500
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
(R)-2-methyl-N-[(3R,4S)-2-methyl-4-phenylhex-5-en-3-yl]propane-2-sulfinamide
CID 134968659
N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 122219189
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 164730172
(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 53241861
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102173113
N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
CID 177441474
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate
CID 102144785

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide (CID 164702773) is N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)[C@@H](NS(=O)C(C)(C)C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AQGNLGDANKWIFN-ONSWHRRZSA-N. The full InChI is InChI=1S/C28H33BrN2OS/c1-20(2)25(31-33(32)28(3,4)5)27(23-16-18-24(29)19-17-23)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-20,25,27,31H,1-5H3/t25-,27+,33?/m1/s1.
What are the key properties of N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 525.56 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(benzhydrylideneamino)-1-(4-bromophenyl)-3-methylbutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164702773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).