N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride

C18H24ClN3O4S — CID 120895745

IUPACN-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N(CCN)CCc2ccccc2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C18H23N3O4S.ClH/c1-14-8-9-15(2)18(17(14)21(22)23)26(24,25)20(13-11-19)12-10-16-6-4-3-5-7-16;/h3-9H,10-13,19H2,1-2H3;1H
InChIKeyUALIYCLFKZYMFL-UHFFFAOYSA-N
MW413.93 g/mol
LogP2.83
Rot. Bonds8

About N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride

N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride (PubChem CID 120895745) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
PubChem CID120895745
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC NameN-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N(CCN)CCc2ccccc2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C18H23N3O4S.ClH/c1-14-8-9-15(2)18(17(14)21(22)23)26(24,25)20(13-11-19)12-10-16-6-4-3-5-7-16;/h3-9H,10-13,19H2,1-2H3;1H
InChIKeyUALIYCLFKZYMFL-UHFFFAOYSA-N
XLogP2.83
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895640
N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895678
N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895647
N-(2-aminoethyl)-4-(dimethylamino)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895835
N-(2-aminoethyl)-2,4-difluoro-5-methyl-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895249
N-(2-aminoethyl)-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895305
N-(2-aminoethyl)-4-(methoxymethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895906
N-(2-aminoethyl)-N-(2-phenylethyl)ethanesulfonamide
CID 120895596
N-(2-aminoethyl)-5-cyano-2-methyl-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895705
N-(3-aminopropyl)-N-benzyl-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664281
N-(2-aminoethyl)-2,5-dimethyl-N-(2-phenylethyl)thiophene-3-sulfonamide;hydrochloride
CID 120895932
4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895597

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride (CID 120895745) is N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride is Cc1ccc(C)c(S(=O)(=O)N(CCN)CCc2ccccc2)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is UALIYCLFKZYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S.ClH/c1-14-8-9-15(2)18(17(14)21(22)23)26(24,25)20(13-11-19)12-10-16-6-4-3-5-7-16;/h3-9H,10-13,19H2,1-2H3;1H.
What are the key properties of N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 413.93 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120895745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).