N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide

C36H34N2O2S — CID 155931491

IUPACN-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cccc(C)c2)C(N=C(c2ccccc2)c2ccccc2)c2cccc(C)c2)cc1
InChIInChI=1S/C36H34N2O2S/c1-26-20-22-33(23-21-26)41(39,40)38-36(32-19-11-13-28(3)25-32)35(31-18-10-12-27(2)24-31)37-34(29-14-6-4-7-15-29)30-16-8-5-9-17-30/h4-25,35-36,38H,1-3H3
InChIKeyYOJHJBMQGPCUAE-UHFFFAOYSA-N
MW558.75 g/mol
LogP7.91
Rot. Bonds9

About N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide

N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 155931491) has the molecular formula C36H34N2O2S and a molecular weight of 558.75 g/mol. Its IUPAC name is N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID155931491
Molecular FormulaC36H34N2O2S
Molecular Weight558.75 g/mol
Exact Mass558.23
IUPAC NameN-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cccc(C)c2)C(N=C(c2ccccc2)c2ccccc2)c2cccc(C)c2)cc1
InChIInChI=1S/C36H34N2O2S/c1-26-20-22-33(23-21-26)41(39,40)38-36(32-19-11-13-28(3)25-32)35(31-18-10-12-27(2)24-31)37-34(29-14-6-4-7-15-29)30-16-8-5-9-17-30/h4-25,35-36,38H,1-3H3
InChIKeyYOJHJBMQGPCUAE-UHFFFAOYSA-N
XLogP7.91
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 57.91
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
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 102590262
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 135064690
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
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-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
N-[(2R,3S)-3-(benzhydrylideneamino)-3-(4-bromophenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
CID 177441474
N-[(E)-[(3-hydroxyphenyl)-phenylmethylidene]amino]-4-methylbenzenesulfonamide
CID 16748552

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide (CID 155931491) is N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2cccc(C)c2)C(N=C(c2ccccc2)c2ccccc2)c2cccc(C)c2)cc1.
What is the InChIKey of N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YOJHJBMQGPCUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O2S/c1-26-20-22-33(23-21-26)41(39,40)38-36(32-19-11-13-28(3)25-32)35(31-18-10-12-27(2)24-31)37-34(29-14-6-4-7-15-29)30-16-8-5-9-17-30/h4-25,35-36,38H,1-3H3.
What are the key properties of N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 558.75 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155931491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).