N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide

C31H35N3O2S — CID 19045712

IUPACN-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(CCCNCc2cccc(N)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H35N3O2S/c1-25-16-18-30(19-17-25)37(35,36)34-24-31(27-11-4-2-5-12-27,28-13-6-3-7-14-28)20-9-21-33-23-26-10-8-15-29(32)22-26/h2-8,10-19,22,33-34H,9,20-21,23-24,32H2,1H3
InChIKeyVNKXTUAIMLQVGH-UHFFFAOYSA-N
MW513.71 g/mol
LogP5.41
Rot. Bonds12

About N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide

N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide (PubChem CID 19045712) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide
PubChem CID19045712
Molecular FormulaC31H35N3O2S
Molecular Weight513.71 g/mol
Exact Mass513.24
IUPAC NameN-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(CCCNCc2cccc(N)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H35N3O2S/c1-25-16-18-30(19-17-25)37(35,36)34-24-31(27-11-4-2-5-12-27,28-13-6-3-7-14-28)20-9-21-33-23-26-10-8-15-29(32)22-26/h2-8,10-19,22,33-34H,9,20-21,23-24,32H2,1H3
InChIKeyVNKXTUAIMLQVGH-UHFFFAOYSA-N
XLogP5.41
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
N-[(4E)-2,2-diphenylhepta-4,6-dienyl]-4-methylbenzenesulfonamide
CID 135016507
N-[(3-aminophenyl)methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 43593541
N-[(2R)-2-benzyl-2-hydroxy-3,3-dimethoxypropyl]-4-methylbenzenesulfonamide
CID 132548228
N-[1-(benzylamino)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
CID 25037551
3-[(4-methylphenyl)sulfonylmethyl]aniline
CID 43382291
N-[3-(3-benzylphenyl)propyl]-4-methylbenzenesulfonamide
CID 101038565
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-[(3-ethenylphenyl)methyl]-4-methylbenzenesulfonamide
CID 175348240
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
N-(2,3-dimethyl-2-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 10065175
4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 122126369

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide (CID 19045712) is N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(CCCNCc2cccc(N)c2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide?
The InChIKey is VNKXTUAIMLQVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2S/c1-25-16-18-30(19-17-25)37(35,36)34-24-31(27-11-4-2-5-12-27,28-13-6-3-7-14-28)20-9-21-33-23-26-10-8-15-29(32)22-26/h2-8,10-19,22,33-34H,9,20-21,23-24,32H2,1H3.
What are the key properties of N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide?
N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide has a molecular weight of 513.71 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-aminophenyl)methylamino]-2,2-diphenylpentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 19045712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).