1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine

C17H17ClN2O5S — CID 4811299

IUPAC1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
SMILESCc1cc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H17ClN2O5S/c1-12-10-13(4-6-15(12)18)25-17-7-5-14(11-16(17)20(21)22)26(23,24)19-8-2-3-9-19/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyPWIWFKMUIJSOJD-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine

1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine (PubChem CID 4811299) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
PubChem CID4811299
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
SMILESCc1cc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H17ClN2O5S/c1-12-10-13(4-6-15(12)18)25-17-7-5-14(11-16(17)20(21)22)26(23,24)19-8-2-3-9-19/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyPWIWFKMUIJSOJD-UHFFFAOYSA-N
XLogP4.13
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.13
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-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
CID 52848180
4-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonylmorpholine
CID 4789878
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine (CID 4811299) is 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine is Cc1cc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine?
The InChIKey is PWIWFKMUIJSOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-12-10-13(4-6-15(12)18)25-17-7-5-14(11-16(17)20(21)22)26(23,24)19-8-2-3-9-19/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine?
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine has a molecular weight of 396.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine is sourced from PubChem (CID 4811299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).