N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide

C13H21N3O4S — CID 119110475

IUPACN-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)CNCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)10-14-8-9-15-21(19,20)12-6-4-11(5-7-12)16(17)18/h4-7,14-15H,8-10H2,1-3H3
InChIKeyFJAGNJMJVUUVGU-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.51
Rot. Bonds7

About N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide

N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 119110475) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
PubChem CID119110475
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)CNCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)10-14-8-9-15-21(19,20)12-6-4-11(5-7-12)16(17)18/h4-7,14-15H,8-10H2,1-3H3
InChIKeyFJAGNJMJVUUVGU-UHFFFAOYSA-N
XLogP1.51
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide
CID 119121981
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)
CID 18954463

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide (CID 119110475) is N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide is CC(C)(C)CNCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is FJAGNJMJVUUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2,3)10-14-8-9-15-21(19,20)12-6-4-11(5-7-12)16(17)18/h4-7,14-15H,8-10H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119110475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).