N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride

C17H23ClN2O2S — CID 120715784

IUPACN-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1cccc(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C17H22N2O2S.ClH/c1-13(2)15-4-3-5-17(12-15)22(20,21)19-11-10-14-6-8-16(18)9-7-14;/h3-9,12-13,19H,10-11,18H2,1-2H3;1H
InChIKeyXADMBOXAGKPKMU-UHFFFAOYSA-N
MW354.90 g/mol
LogP3.34
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 120715784) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID120715784
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1cccc(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C17H22N2O2S.ClH/c1-13(2)15-4-3-5-17(12-15)22(20,21)19-11-10-14-6-8-16(18)9-7-14;/h3-9,12-13,19H,10-11,18H2,1-2H3;1H
InChIKeyXADMBOXAGKPKMU-UHFFFAOYSA-N
XLogP3.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
CID 120715727
1-N-[2-(4-aminophenyl)ethyl]-3-N-cyclopropylbenzene-1,3-disulfonamide;hydrochloride
CID 120715618
N-[2-(methylamino)propyl]-3-propan-2-ylbenzenesulfonamide
CID 120824992
N-[2-(4-aminophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 120715722
N-[(2R)-2-(ethylamino)propyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120664627
4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
CID 120875967
N-[2-(4-aminophenyl)ethyl]-2,6-dichlorobenzenesulfonamide
CID 63237501
4-amino-N-(3-phenylbutyl)benzenesulfonamide
CID 62986614
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61017413
3-(1-aminopropyl)-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 61477476
3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2551997
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 61239053

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride (CID 120715784) is N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)c1cccc(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is XADMBOXAGKPKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S.ClH/c1-13(2)15-4-3-5-17(12-15)22(20,21)19-11-10-14-6-8-16(18)9-7-14;/h3-9,12-13,19H,10-11,18H2,1-2H3;1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 354.90 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120715784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).