4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride

C8H13ClN4O4S — CID 155669962

IUPAC4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4S.ClH/c9-3-4-11-7-2-1-6(17(10,15)16)5-8(7)12(13)14;/h1-2,5,11H,3-4,9H2,(H2,10,15,16);1H
InChIKeyLBVIHUBHONSTJB-UHFFFAOYSA-N
MW296.74 g/mol
LogP0.03
Rot. Bonds5

About 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride

4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 155669962) has the molecular formula C8H13ClN4O4S and a molecular weight of 296.74 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID155669962
Molecular FormulaC8H13ClN4O4S
Molecular Weight296.74 g/mol
Exact Mass296.03
IUPAC Name4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4S.ClH/c9-3-4-11-7-2-1-6(17(10,15)16)5-8(7)12(13)14;/h1-2,5,11H,3-4,9H2,(H2,10,15,16);1H
InChIKeyLBVIHUBHONSTJB-UHFFFAOYSA-N
XLogP0.03
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 50.03
H-Bond Donors ≤ 53
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)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
CID 119656680
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 133390333
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride (CID 155669962) is 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride is Cl.NCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is LBVIHUBHONSTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S.ClH/c9-3-4-11-7-2-1-6(17(10,15)16)5-8(7)12(13)14;/h1-2,5,11H,3-4,9H2,(H2,10,15,16);1H.
What are the key properties of 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride?
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 296.74 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 155669962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).