N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride

C16H20ClN3O4S — CID 120715663

IUPACN-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCCc2ccc(N)cc2)cc1C.Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-11-9-15(19(20)21)16(10-12(11)2)24(22,23)18-8-7-13-3-5-14(17)6-4-13;/h3-6,9-10,18H,7-8,17H2,1-2H3;1H
InChIKeyJIUPHNMAXIOEJW-UHFFFAOYSA-N
MW385.87 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120715663) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID120715663
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC NameN-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCCc2ccc(N)cc2)cc1C.Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-11-9-15(19(20)21)16(10-12(11)2)24(22,23)18-8-7-13-3-5-14(17)6-4-13;/h3-6,9-10,18H,7-8,17H2,1-2H3;1H
InChIKeyJIUPHNMAXIOEJW-UHFFFAOYSA-N
XLogP2.74
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120715717
4-N-[2-(4-aminophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
CID 120875967
5-amino-2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 162727328
N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
CID 120715587
N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62498938
5-amino-2-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 60914924
N-[2-(4-aminophenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 120715614
1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride
CID 120715585
N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
4-amino-N-[2-(furan-2-yl)ethyl]-2-nitrobenzenesulfonamide
CID 62158762
N-[2-(4-aminophenyl)ethyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120715784

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride (CID 120715663) is N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NCCc2ccc(N)cc2)cc1C.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is JIUPHNMAXIOEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S.ClH/c1-11-9-15(19(20)21)16(10-12(11)2)24(22,23)18-8-7-13-3-5-14(17)6-4-13;/h3-6,9-10,18H,7-8,17H2,1-2H3;1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 385.87 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120715663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).