3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide

C11H18N4O4S — CID 82846355

IUPAC3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCCN(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H18N4O4S/c1-3-14(2)7-6-13-20(18,19)9-4-5-11(15(16)17)10(12)8-9/h4-5,8,13H,3,6-7,12H2,1-2H3
InChIKeyMIRQJJYHAKWEBF-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.41
Rot. Bonds7

About 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide

3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 82846355) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID82846355
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCCN(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H18N4O4S/c1-3-14(2)7-6-13-20(18,19)9-4-5-11(15(16)17)10(12)8-9/h4-5,8,13H,3,6-7,12H2,1-2H3
InChIKeyMIRQJJYHAKWEBF-UHFFFAOYSA-N
XLogP0.41
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzenesulfonamide
CID 10540463
3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 82847383
N-[2-[ethyl(methyl)amino]ethyl]-2-hydrazinyl-4-nitrobenzenesulfonamide
CID 62635669
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407950
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
4-(ethylamino)-N-[2-[ethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62640211

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide (CID 82846355) is 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide is CCN(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is MIRQJJYHAKWEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-3-14(2)7-6-13-20(18,19)9-4-5-11(15(16)17)10(12)8-9/h4-5,8,13H,3,6-7,12H2,1-2H3.
What are the key properties of 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide?
3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82846355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).