4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide

C14H21N3O5S — CID 90410818

IUPAC4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCCC1(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C14H21N3O5S/c1-2-14(5-7-22-8-6-14)10-16-12-4-3-11(23(15,20)21)9-13(12)17(18)19/h3-4,9,16H,2,5-8,10H2,1H3,(H2,15,20,21)
InChIKeyHHDBVVGECVWEJO-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.86
Rot. Bonds6

About 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide

4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 90410818) has the molecular formula C14H21N3O5S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID90410818
Molecular FormulaC14H21N3O5S
Molecular Weight343.40 g/mol
Exact Mass343.12
IUPAC Name4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCCC1(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C14H21N3O5S/c1-2-14(5-7-22-8-6-14)10-16-12-4-3-11(23(15,20)21)9-13(12)17(18)19/h3-4,9,16H,2,5-8,10H2,1H3,(H2,15,20,21)
InChIKeyHHDBVVGECVWEJO-UHFFFAOYSA-N
XLogP1.86
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
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-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 151733581
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
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
3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296883
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide (CID 90410818) is 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide is CCC1(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is HHDBVVGECVWEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-2-14(5-7-22-8-6-14)10-16-12-4-3-11(23(15,20)21)9-13(12)17(18)19/h3-4,9,16H,2,5-8,10H2,1H3,(H2,15,20,21).
What are the key properties of 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide?
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 343.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 90410818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).