3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide

C15H21N3O5S — CID 147332606

IUPAC3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CC3(CCOCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S/c16-24(21,22)12-1-2-13(14(7-12)18(19)20)17-10-11-8-15(9-11)3-5-23-6-4-15/h1-2,7,11,17H,3-6,8-10H2,(H2,16,21,22)
InChIKeyDBYHYGOIVMTBDM-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.86
Rot. Bonds5

About 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide

3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide (PubChem CID 147332606) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
PubChem CID147332606
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CC3(CCOCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S/c16-24(21,22)12-1-2-13(14(7-12)18(19)20)17-10-11-8-15(9-11)3-5-23-6-4-15/h1-2,7,11,17H,3-6,8-10H2,(H2,16,21,22)
InChIKeyDBYHYGOIVMTBDM-UHFFFAOYSA-N
XLogP1.86
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.86
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

3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
CID 150327393
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide (CID 147332606) is 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2CC3(CCOCC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide?
The InChIKey is DBYHYGOIVMTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c16-24(21,22)12-1-2-13(14(7-12)18(19)20)17-10-11-8-15(9-11)3-5-23-6-4-15/h1-2,7,11,17H,3-6,8-10H2,(H2,16,21,22).
What are the key properties of 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide?
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide has a molecular weight of 355.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 147332606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).