4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide

C16H21N3O4S2 — CID 120875967

IUPAC4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccc(N)cc2)cc1C
InChIInChI=1S/C16H21N3O4S2/c1-12-11-15(7-8-16(12)25(22,23)18-2)24(20,21)19-10-9-13-3-5-14(17)6-4-13/h3-8,11,18-19H,9-10,17H2,1-2H3
InChIKeyFSYKBDSTPLXMJB-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.01
Rot. Bonds7

About 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide

4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide (PubChem CID 120875967) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
PubChem CID120875967
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccc(N)cc2)cc1C
InChIInChI=1S/C16H21N3O4S2/c1-12-11-15(7-8-16(12)25(22,23)18-2)24(20,21)19-10-9-13-3-5-14(17)6-4-13/h3-8,11,18-19H,9-10,17H2,1-2H3
InChIKeyFSYKBDSTPLXMJB-UHFFFAOYSA-N
XLogP1.01
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-amino-2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 162727328
N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120715663
N-[2-(4-aminophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 120715722
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 61239053
N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120715784
1-N-[2-(4-aminophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide;hydrochloride
CID 120715727
4-bromo-N-[2-(4-chlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 60640413
N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120715717
4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
CID 120875665
ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
CID 120715587
4-N,2-dimethylbenzene-1,4-disulfonamide
CID 162500455
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide (CID 120875967) is 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccc(N)cc2)cc1C.
What is the InChIKey of 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
The InChIKey is FSYKBDSTPLXMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-12-11-15(7-8-16(12)25(22,23)18-2)24(20,21)19-10-9-13-3-5-14(17)6-4-13/h3-8,11,18-19H,9-10,17H2,1-2H3.
What are the key properties of 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide has a molecular weight of 383.50 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 120875967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).