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

C16H19N3O4S — CID 119976158

IUPACN-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(N)c2ccccc2)cc1C
InChIInChI=1S/C16H19N3O4S/c1-11-8-15(19(20)21)16(9-12(11)2)24(22,23)18-10-14(17)13-6-4-3-5-7-13/h3-9,14,18H,10,17H2,1-2H3
InChIKeyDUJQAINKVITPDJ-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.19
Rot. Bonds6

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

N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide (PubChem CID 119976158) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
PubChem CID119976158
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(N)c2ccccc2)cc1C
InChIInChI=1S/C16H19N3O4S/c1-11-8-15(19(20)21)16(9-12(11)2)24(22,23)18-10-14(17)13-6-4-3-5-7-13/h3-9,14,18H,10,17H2,1-2H3
InChIKeyDUJQAINKVITPDJ-UHFFFAOYSA-N
XLogP2.19
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.19
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-methyl-2-nitrobenzenesulfonamide
CID 84591511
N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120709313
N-(2-amino-2-phenylethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119976287
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 84591509
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
N-(2-amino-2-phenylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 75386776
N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
CID 103594153
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 119976054
N-[(2S)-2-amino-2-phenylethyl]-3-fluoro-5-methylbenzenesulfonamide
CID 97238580
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide;hydrochloride
CID 119976053
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119975996

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide (CID 119976158) is N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(N)c2ccccc2)cc1C.
What is the InChIKey of N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The InChIKey is DUJQAINKVITPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-8-15(19(20)21)16(9-12(11)2)24(22,23)18-10-14(17)13-6-4-3-5-7-13/h3-9,14,18H,10,17H2,1-2H3.
What are the key properties of N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.19, 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)-4,5-dimethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 119976158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).