1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one

C17H23N3O7S — CID 42898646

IUPAC1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
SMILESCC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C17H23N3O7S/c1-13(17(21)18-8-10-26-11-9-18)27-16-5-4-14(12-15(16)20(22)23)28(24,25)19-6-2-3-7-19/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyNUZPUPBROXSQCW-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.01
Rot. Bonds6

About 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one

1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one (PubChem CID 42898646) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
PubChem CID42898646
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
SMILESCC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C17H23N3O7S/c1-13(17(21)18-8-10-26-11-9-18)27-16-5-4-14(12-15(16)20(22)23)28(24,25)19-6-2-3-7-19/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyNUZPUPBROXSQCW-UHFFFAOYSA-N
XLogP1.01
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.01
H-Bond Donors ≤ 50
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

(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
(2R)-N-cyclopropyl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propanamide
CID 7290621
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)-N-(phenylcarbamoyl)propanamide
CID 24567263
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 4804836
1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one
CID 16958500
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476427
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
(2R)-2-[5-(aminomethyl)-2-nitrophenoxy]-1-morpholin-4-ylpropan-1-one
CID 59924430
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
The IUPAC name of 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one (CID 42898646) is 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
The canonical SMILES for 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one is CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
The InChIKey is NUZPUPBROXSQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-13(17(21)18-8-10-26-11-9-18)27-16-5-4-14(12-15(16)20(22)23)28(24,25)19-6-2-3-7-19/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one has a molecular weight of 413.45 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one is sourced from PubChem (CID 42898646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).