1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine

C19H22N2O5S — CID 9196126

IUPAC1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
SMILESCC(C)c1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O5S/c1-14(2)15-5-7-16(8-6-15)26-19-10-9-17(13-18(19)21(22)23)27(24,25)20-11-3-4-12-20/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyVIBRRAGBNTXRFR-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.30
Rot. Bonds6

About 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine

1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine (PubChem CID 9196126) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
PubChem CID9196126
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
SMILESCC(C)c1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O5S/c1-14(2)15-5-7-16(8-6-15)26-19-10-9-17(13-18(19)21(22)23)27(24,25)20-11-3-4-12-20/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyVIBRRAGBNTXRFR-UHFFFAOYSA-N
XLogP4.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079
4-(4-naphthalen-2-yloxy-3-nitrophenyl)sulfonylmorpholine
CID 9280495
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine (CID 9196126) is 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine is CC(C)c1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine?
The InChIKey is VIBRRAGBNTXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14(2)15-5-7-16(8-6-15)26-19-10-9-17(13-18(19)21(22)23)27(24,25)20-11-3-4-12-20/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine?
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine has a molecular weight of 390.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 9196126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).