4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride

C33H36ClN3O3S — CID 156579759

IUPAC4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride
SMILESCN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H23NO.C12H12N2O2S.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;/h3-14,20H,15-16H2,1-2H3;1-8H,13-14H2;1H/t20-;;/m0../s1
InChIKeyJNDSSMOZYLPFBU-FJSYBICCSA-N
MW590.19 g/mol
LogP7.02
Rot. Bonds8

About 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride

4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride (PubChem CID 156579759) has the molecular formula C33H36ClN3O3S and a molecular weight of 590.19 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride
PubChem CID156579759
Molecular FormulaC33H36ClN3O3S
Molecular Weight590.19 g/mol
Exact Mass589.22
IUPAC Name4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride
SMILESCN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H23NO.C12H12N2O2S.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;/h3-14,20H,15-16H2,1-2H3;1-8H,13-14H2;1H/t20-;;/m0../s1
InChIKeyJNDSSMOZYLPFBU-FJSYBICCSA-N
XLogP7.02
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.19
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride?
The IUPAC name of 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride (CID 156579759) is 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride is CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride?
The InChIKey is JNDSSMOZYLPFBU-FJSYBICCSA-N. The full InChI is InChI=1S/C21H23NO.C12H12N2O2S.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;/h3-14,20H,15-16H2,1-2H3;1-8H,13-14H2;1H/t20-;;/m0../s1.
What are the key properties of 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride?
4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride has a molecular weight of 590.19 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 156579759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).