N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride

C16H20ClN3O4S — CID 120715717

IUPACN-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-11-9-15(19(20)21)10-12(2)16(11)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
InChIKeyGHSZILMUKJNEIF-UHFFFAOYSA-N
MW385.87 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120715717) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID120715717
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-11-9-15(19(20)21)10-12(2)16(11)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
InChIKeyGHSZILMUKJNEIF-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride (CID 120715717) is N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCCc1ccc(N)cc1.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is GHSZILMUKJNEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S.ClH/c1-11-9-15(19(20)21)10-12(2)16(11)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]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-2,6-dimethyl-4-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]-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120715717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).