1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene

C26H30N3O3S- — CID 19088481

IUPAC1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene
SMILESCN(CCCC(C(N)=O)(c1ccccc1)c1ccccc1)CCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C26H31N3O3S/c1-29(20-17-21-13-15-24(16-14-21)28-33(31)32)19-8-18-26(25(27)30,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-16,28H,8,17-20H2,1H3,(H2,27,30)(H,31,32)/p-1
InChIKeyTXSGJKUUEGVMEA-UHFFFAOYSA-M
MW464.61 g/mol
LogP3.62
Rot. Bonds12

About 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene

1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene (PubChem CID 19088481) has the molecular formula C26H30N3O3S- and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene
PubChem CID19088481
Molecular FormulaC26H30N3O3S-
Molecular Weight464.61 g/mol
Exact Mass464.20
IUPAC Name1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene
SMILESCN(CCCC(C(N)=O)(c1ccccc1)c1ccccc1)CCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C26H31N3O3S/c1-29(20-17-21-13-15-24(16-14-21)28-33(31)32)19-8-18-26(25(27)30,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-16,28H,8,17-20H2,1H3,(H2,27,30)(H,31,32)/p-1
InChIKeyTXSGJKUUEGVMEA-UHFFFAOYSA-M
XLogP3.62
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-diphenylpentanamide
CID 19088507
4-[methyl(3-phenylpropyl)amino]-2,2-diphenylbutanamide
CID 19088491
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 65487093
2-[(5-amino-5-oxo-4,4-diphenylpentyl)-(carboxymethyl)amino]acetic acid
CID 20556756
methyl 2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoate
CID 65487858
N,N,N',2-tetramethyl-2-phenyl-N'-(2-phenylethyl)pentane-1,5-diamine
CID 70495377
2,2-bis(4-anilinophenyl)hexanediamide
CID 174828822
2-[(6-amino-6-oxo-5,5-diphenylhexyl)-(carboxymethyl)amino]acetic acid
CID 20556762
2-cyclopentyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CID 23582575
5-(dimethylamino)-2,2-bis(4-hydroxyphenyl)pentanamide
CID 57275546
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanenitrile
CID 65487082
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene?
The IUPAC name of 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene (CID 19088481) is 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene.
What is the SMILES notation for 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene?
The canonical SMILES for 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene is CN(CCCC(C(N)=O)(c1ccccc1)c1ccccc1)CCc1ccc(NS(=O)[O-])cc1.
What is the InChIKey of 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene?
The InChIKey is TXSGJKUUEGVMEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N3O3S/c1-29(20-17-21-13-15-24(16-14-21)28-33(31)32)19-8-18-26(25(27)30,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-16,28H,8,17-20H2,1H3,(H2,27,30)(H,31,32)/p-1.
What are the key properties of 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene?
1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene has a molecular weight of 464.61 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-amino-5-oxo-4,4-diphenylpentyl)-methylamino]ethyl]-4-(sulfinatoamino)benzene is sourced from PubChem (CID 19088481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).