N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide

C35H31BrN2O2S — CID 177441474

IUPACN-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[C@H](N=C(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C35H31BrN2O2S/c1-26-17-23-32(24-18-26)41(39,40)37-25-33(27-11-5-2-6-12-27)35(30-19-21-31(36)22-20-30)38-34(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,33,35,37H,25H2,1H3/t33-,35+/m0/s1
InChIKeyJXWDXYXXSBWPIM-QWOOXDRHSA-N
MW623.62 g/mol
LogP8.10
Rot. Bonds10

About N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide

N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 177441474) has the molecular formula C35H31BrN2O2S and a molecular weight of 623.62 g/mol. Its IUPAC name is N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID177441474
Molecular FormulaC35H31BrN2O2S
Molecular Weight623.62 g/mol
Exact Mass622.13
IUPAC NameN-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[C@H](N=C(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C35H31BrN2O2S/c1-26-17-23-32(24-18-26)41(39,40)37-25-33(27-11-5-2-6-12-27)35(30-19-21-31(36)22-20-30)38-34(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,33,35,37H,25H2,1H3/t33-,35+/m0/s1
InChIKeyJXWDXYXXSBWPIM-QWOOXDRHSA-N
XLogP8.10
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 155931491
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
N-[2-(4-tert-butylphenyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 163217184
4-methyl-N-(2-phenyl-2-phenylselanylethyl)benzenesulfonamide
CID 86197769
N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide
CID 162349367
4-methyl-N-[(2S)-2-(2-methylphenoxy)-2-phenylethyl]benzenesulfonamide
CID 57408238
4-methyl-N-[2-phenyl-3-(trifluoromethyl)but-3-enyl]benzenesulfonamide
CID 162540052
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide (CID 177441474) is N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[C@H](N=C(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is JXWDXYXXSBWPIM-QWOOXDRHSA-N. The full InChI is InChI=1S/C35H31BrN2O2S/c1-26-17-23-32(24-18-26)41(39,40)37-25-33(27-11-5-2-6-12-27)35(30-19-21-31(36)22-20-30)38-34(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24,33,35,37H,25H2,1H3/t33-,35+/m0/s1.
What are the key properties of N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 623.62 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177441474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).