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

C13H23ClN2O3S — CID 120715754

IUPACN-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride
SMILESCC(C)OCCS(=O)(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C13H22N2O3S.ClH/c1-11(2)18-9-10-19(16,17)15-8-7-12-3-5-13(14)6-4-12;/h3-6,11,15H,7-10,14H2,1-2H3;1H
InChIKeyCVBQOJRZDNDHFF-UHFFFAOYSA-N
MW322.86 g/mol
LogP1.58
Rot. Bonds8

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

N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride (PubChem CID 120715754) has the molecular formula C13H23ClN2O3S and a molecular weight of 322.86 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride
PubChem CID120715754
Molecular FormulaC13H23ClN2O3S
Molecular Weight322.86 g/mol
Exact Mass322.11
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride
SMILESCC(C)OCCS(=O)(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C13H22N2O3S.ClH/c1-11(2)18-9-10-19(16,17)15-8-7-12-3-5-13(14)6-4-12;/h3-6,11,15H,7-10,14H2,1-2H3;1H
InChIKeyCVBQOJRZDNDHFF-UHFFFAOYSA-N
XLogP1.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
CID 120715601
N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 63290076
N-(3-aminobutyl)-2-propan-2-yloxyethanesulfonamide
CID 79593799
2-(4-methoxyphenoxy)-N-[2-(4-methoxyphenyl)ethyl]ethanesulfonamide
CID 90518395
1-(4-aminophenyl)-N-[2-(4-chlorophenyl)ethyl]methanesulfonamide
CID 61107643
N-(4-amino-2-chlorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79593923
N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120715784
2-(4-aminophenoxy)-N-(5-methylhexyl)ethanesulfonamide
CID 115324613
N-[(4-aminophenyl)methyl]-2-propan-2-yloxy-N-propylethanesulfonamide
CID 79592394
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
N-[(4-aminophenyl)methyl]-N-cyclopropyl-2-propan-2-yloxyethanesulfonamide
CID 79592400
N-(5-chloropentyl)-2-propan-2-yloxyethanesulfonamide
CID 107322763

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride (CID 120715754) is N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride is CC(C)OCCS(=O)(=O)NCCc1ccc(N)cc1.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride?
The InChIKey is CVBQOJRZDNDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S.ClH/c1-11(2)18-9-10-19(16,17)15-8-7-12-3-5-13(14)6-4-12;/h3-6,11,15H,7-10,14H2,1-2H3;1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride has a molecular weight of 322.86 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride is sourced from PubChem (CID 120715754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).