[[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

C17H21F3N4O7S — CID 175102257

IUPAC[[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1ccc(NCC2CCN(C3COC3)CC2)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C17H21F3N4O7S/c18-17(19,20)16(25)31-22-32(28,29)13-1-2-14(15(7-13)24(26)27)21-8-11-3-5-23(6-4-11)12-9-30-10-12/h1-2,7,11-12,21-22H,3-6,8-10H2
InChIKeyGJTABPZRNMKJFY-UHFFFAOYSA-N
MW482.44 g/mol
LogP1.42
Rot. Bonds8

About [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

[[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 175102257) has the molecular formula C17H21F3N4O7S and a molecular weight of 482.44 g/mol. Its IUPAC name is [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
PubChem CID175102257
Molecular FormulaC17H21F3N4O7S
Molecular Weight482.44 g/mol
Exact Mass482.11
IUPAC Name[[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1ccc(NCC2CCN(C3COC3)CC2)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C17H21F3N4O7S/c18-17(19,20)16(25)31-22-32(28,29)13-1-2-14(15(7-13)24(26)27)21-8-11-3-5-23(6-4-11)12-9-30-10-12/h1-2,7,11-12,21-22H,3-6,8-10H2
InChIKeyGJTABPZRNMKJFY-UHFFFAOYSA-N
XLogP1.42
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 52506203
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305227

Frequently Asked Questions

What is the IUPAC name of [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 175102257) is [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)c1ccc(NCC2CCN(C3COC3)CC2)c([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is GJTABPZRNMKJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O7S/c18-17(19,20)16(25)31-22-32(28,29)13-1-2-14(15(7-13)24(26)27)21-8-11-3-5-23(6-4-11)12-9-30-10-12/h1-2,7,11-12,21-22H,3-6,8-10H2.
What are the key properties of [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
[[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 482.44 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175102257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).