(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one

C18H25N3O6S — CID 7917264

IUPAC(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIInChI=1S/C18H25N3O6S/c1-14(18(22)19-9-3-2-4-10-19)27-17-8-7-15(13-16(17)21(23)24)28(25,26)20-11-5-6-12-20/h7-8,13-14H,2-6,9-12H2,1H3/t14-/m0/s1
InChIKeyOBYZIHALIFPGOL-AWEZNQCLSA-N
MW411.48 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one

(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one (PubChem CID 7917264) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
PubChem CID7917264
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIInChI=1S/C18H25N3O6S/c1-14(18(22)19-9-3-2-4-10-19)27-17-8-7-15(13-16(17)21(23)24)28(25,26)20-11-5-6-12-20/h7-8,13-14H,2-6,9-12H2,1H3/t14-/m0/s1
InChIKeyOBYZIHALIFPGOL-AWEZNQCLSA-N
XLogP2.16
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
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

1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 42898646
(2R)-N-cyclopropyl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propanamide
CID 7290621
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 4804836
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981274
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one (CID 7917264) is (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one is C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one?
The InChIKey is OBYZIHALIFPGOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-14(18(22)19-9-3-2-4-10-19)27-17-8-7-15(13-16(17)21(23)24)28(25,26)20-11-5-6-12-20/h7-8,13-14H,2-6,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one?
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one has a molecular weight of 411.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 7917264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).