4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide

C16H27N3O6SSi — CID 151733581

IUPAC4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OC1(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C16H27N3O6SSi/c1-15(2,3)27(4,5)25-16(10-24-11-16)9-18-13-7-6-12(26(17,22)23)8-14(13)19(20)21/h6-8,18H,9-11H2,1-5H3,(H2,17,22,23)
InChIKeyRLBJYUUFIYDQDR-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.44
Rot. Bonds7

About 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide

4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide (PubChem CID 151733581) has the molecular formula C16H27N3O6SSi and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide
PubChem CID151733581
Molecular FormulaC16H27N3O6SSi
Molecular Weight417.56 g/mol
Exact Mass417.14
IUPAC Name4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OC1(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C16H27N3O6SSi/c1-15(2,3)27(4,5)25-16(10-24-11-16)9-18-13-7-6-12(26(17,22)23)8-14(13)19(20)21/h6-8,18H,9-11H2,1-5H3,(H2,17,22,23)
InChIKeyRLBJYUUFIYDQDR-UHFFFAOYSA-N
XLogP2.44
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

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-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296883
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 133390333

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide (CID 151733581) is 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide is CC(C)(C)[Si](C)(C)OC1(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])COC1.
What is the InChIKey of 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is RLBJYUUFIYDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6SSi/c1-15(2,3)27(4,5)25-16(10-24-11-16)9-18-13-7-6-12(26(17,22)23)8-14(13)19(20)21/h6-8,18H,9-11H2,1-5H3,(H2,17,22,23).
What are the key properties of 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide?
4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 417.56 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 151733581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).