N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

C16H20ClN3O4S — CID 120709313

IUPACN-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)NCC(N)c2ccccc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-11-8-12(2)16(9-15(11)19(20)21)24(22,23)18-10-14(17)13-6-4-3-5-7-13;/h3-9,14,18H,10,17H2,1-2H3;1H
InChIKeyAGTIBHIXNNWKJR-UHFFFAOYSA-N
MW385.87 g/mol
LogP2.61
Rot. Bonds6

About N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120709313) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120709313
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC NameN-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)NCC(N)c2ccccc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-11-8-12(2)16(9-15(11)19(20)21)24(22,23)18-10-14(17)13-6-4-3-5-7-13;/h3-9,14,18H,10,17H2,1-2H3;1H
InChIKeyAGTIBHIXNNWKJR-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
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-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide
CID 84591511
N-(2-amino-2-phenylethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119976287
N-(2-amino-2-phenylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 75386776
N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 84591509
N-(2-amino-2-ethylbutyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711867
N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
CID 103594153
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120709178
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119975996
N-(2-amino-2-phenylethyl)-2,3-dichlorobenzenesulfonamide
CID 43605705
N-[(2R)-2-amino-2-phenylethyl]methanesulfonamide
CID 10656269

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120709313) is N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1cc(C)c(S(=O)(=O)NCC(N)c2ccccc2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is AGTIBHIXNNWKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S.ClH/c1-11-8-12(2)16(9-15(11)19(20)21)24(22,23)18-10-14(17)13-6-4-3-5-7-13;/h3-9,14,18H,10,17H2,1-2H3;1H.
What are the key properties of N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 385.87 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120709313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).