2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol

C11H17N3O5S — CID 19838501

IUPAC2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol
SMILESNCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)CCO
InChIInChI=1S/C11H17N3O5S/c12-4-1-5-13-10-3-2-9(14(16)17)8-11(10)20(18,19)7-6-15/h2-3,8,13,15H,1,4-7,12H2
InChIKeyQBBUZEJCYCTRBZ-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.12
Rot. Bonds8

About 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol

2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol (PubChem CID 19838501) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol
PubChem CID19838501
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol
SMILESNCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)CCO
InChIInChI=1S/C11H17N3O5S/c12-4-1-5-13-10-3-2-9(14(16)17)8-11(10)20(18,19)7-6-15/h2-3,8,13,15H,1,4-7,12H2
InChIKeyQBBUZEJCYCTRBZ-UHFFFAOYSA-N
XLogP0.12
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
CID 121356188
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
2-(2-methoxy-4-nitrophenyl)sulfonylethanol
CID 172600359
2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
CID 21285173
2-[3-(2-fluoro-4-nitroanilino)propoxy]ethanol
CID 113362585
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol?
The IUPAC name of 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol (CID 19838501) is 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol.
What is the SMILES notation for 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol?
The canonical SMILES for 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol is NCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)CCO.
What is the InChIKey of 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol?
The InChIKey is QBBUZEJCYCTRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c12-4-1-5-13-10-3-2-9(14(16)17)8-11(10)20(18,19)7-6-15/h2-3,8,13,15H,1,4-7,12H2.
What are the key properties of 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol?
2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol has a molecular weight of 303.34 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol is sourced from PubChem (CID 19838501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).