3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide

C16H24N4O5S — CID 150327393

IUPAC3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCN2CCC3(CCOC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O5S/c17-26(23,24)13-1-2-14(15(11-13)20(21)22)18-6-9-19-7-3-16(4-8-19)5-10-25-12-16/h1-2,11,18H,3-10,12H2,(H2,17,23,24)
InChIKeyGOXXYQFXMCKBBO-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.16
Rot. Bonds6

About 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide

3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide (PubChem CID 150327393) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
PubChem CID150327393
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCN2CCC3(CCOC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O5S/c17-26(23,24)13-1-2-14(15(11-13)20(21)22)18-6-9-19-7-3-16(4-8-19)5-10-25-12-16/h1-2,11,18H,3-10,12H2,(H2,17,23,24)
InChIKeyGOXXYQFXMCKBBO-UHFFFAOYSA-N
XLogP1.16
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
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
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide
CID 67227861
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide (CID 150327393) is 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCCN2CCC3(CCOC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide?
The InChIKey is GOXXYQFXMCKBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c17-26(23,24)13-1-2-14(15(11-13)20(21)22)18-6-9-19-7-3-16(4-8-19)5-10-25-12-16/h1-2,11,18H,3-10,12H2,(H2,17,23,24).
What are the key properties of 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide?
3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide has a molecular weight of 384.46 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 150327393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).