N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride

C21H30ClNO2S — CID 69241138

IUPACN-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride
SMILESCCCNCCc1ccc(CS(=O)(=O)c2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C21H29NO2S.ClH/c1-4-14-22-15-13-18-5-7-19(8-6-18)16-25(23,24)21-11-9-20(10-12-21)17(2)3;/h5-12,17,22H,4,13-16H2,1-3H3;1H
InChIKeyIAQNCCCCRBAOGU-UHFFFAOYSA-N
MW396.00 g/mol
LogP4.75
Rot. Bonds9

About N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride

N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride (PubChem CID 69241138) has the molecular formula C21H30ClNO2S and a molecular weight of 396.00 g/mol. Its IUPAC name is N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride
PubChem CID69241138
Molecular FormulaC21H30ClNO2S
Molecular Weight396.00 g/mol
Exact Mass395.17
IUPAC NameN-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride
SMILESCCCNCCc1ccc(CS(=O)(=O)c2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C21H29NO2S.ClH/c1-4-14-22-15-13-18-5-7-19(8-6-18)16-25(23,24)21-11-9-20(10-12-21)17(2)3;/h5-12,17,22H,4,13-16H2,1-3H3;1H
InChIKeyIAQNCCCCRBAOGU-UHFFFAOYSA-N
XLogP4.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.00
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-N-[6-[2-(propylamino)ethyl]-3-pyridinyl]benzenesulfonamide;dihydrochloride
CID 69243399
N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide
CID 106031498
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol
CID 115228285
N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 69242109
4-propyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716159
3-(4-propan-2-ylphenyl)sulfonyl-N-propylbutan-2-amine
CID 64638782
N-ethyl-1-(4-propan-2-ylphenyl)methanesulfonamide
CID 145265595
1-[2-(4-propan-2-ylphenyl)ethylamino]propan-2-one
CID 115234952
N-(2-methylsulfanylethyl)-4-[2-(propylamino)ethyl]benzenesulfonamide
CID 106063705
N-(hydrazinylmethyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 115261061

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride (CID 69241138) is N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride is CCCNCCc1ccc(CS(=O)(=O)c2ccc(C(C)C)cc2)cc1.Cl.
What is the InChIKey of N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride?
The InChIKey is IAQNCCCCRBAOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S.ClH/c1-4-14-22-15-13-18-5-7-19(8-6-18)16-25(23,24)21-11-9-20(10-12-21)17(2)3;/h5-12,17,22H,4,13-16H2,1-3H3;1H.
What are the key properties of N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride?
N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride has a molecular weight of 396.00 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]ethyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 69241138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).