4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide

C13H17N3O5S — CID 133390333

IUPAC4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCC2=CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c14-22(19,20)11-1-2-12(13(9-11)16(17)18)15-6-3-10-4-7-21-8-5-10/h1-2,4,9,15H,3,5-8H2,(H2,14,19,20)
InChIKeyMRNXQPJTXAINQS-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.39
Rot. Bonds6

About 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide

4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide (PubChem CID 133390333) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
PubChem CID133390333
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCC2=CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c14-22(19,20)11-1-2-12(13(9-11)16(17)18)15-6-3-10-4-7-21-8-5-10/h1-2,4,9,15H,3,5-8H2,(H2,14,19,20)
InChIKeyMRNXQPJTXAINQS-UHFFFAOYSA-N
XLogP1.39
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
CID 150327393
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide (CID 133390333) is 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NCCC2=CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide?
The InChIKey is MRNXQPJTXAINQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c14-22(19,20)11-1-2-12(13(9-11)16(17)18)15-6-3-10-4-7-21-8-5-10/h1-2,4,9,15H,3,5-8H2,(H2,14,19,20).
What are the key properties of 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide?
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133390333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).