4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide

C10H16N4O4S — CID 43162671

IUPAC4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H16N4O4S/c1-13(2)19(17,18)8-3-4-9(12-6-5-11)10(7-8)14(15)16/h3-4,7,12H,5-6,11H2,1-2H3
InChIKeyDKCZLRCUKUXRGC-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.22
Rot. Bonds6

About 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide

4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 43162671) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
PubChem CID43162671
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H16N4O4S/c1-13(2)19(17,18)8-3-4-9(12-6-5-11)10(7-8)14(15)16/h3-4,7,12H,5-6,11H2,1-2H3
InChIKeyDKCZLRCUKUXRGC-UHFFFAOYSA-N
XLogP0.22
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-amino-4-(2-aminoethylamino)-N,N-dimethylbenzenesulfonamide
CID 62483234
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide (CID 43162671) is 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(NCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is DKCZLRCUKUXRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-13(2)19(17,18)8-3-4-9(12-6-5-11)10(7-8)14(15)16/h3-4,7,12H,5-6,11H2,1-2H3.
What are the key properties of 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43162671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).