1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine

C11H13ClN2O5S — CID 103532779

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C11H13ClN2O5S/c1-19-9-4-5-13(7-9)20(17,18)11-6-8(14(15)16)2-3-10(11)12/h2-3,6,9H,4-5,7H2,1H3
InChIKeySXZHLZRIQCRNPI-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine

1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine (PubChem CID 103532779) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
PubChem CID103532779
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C11H13ClN2O5S/c1-19-9-4-5-13(7-9)20(17,18)11-6-8(14(15)16)2-3-10(11)12/h2-3,6,9H,4-5,7H2,1H3
InChIKeySXZHLZRIQCRNPI-UHFFFAOYSA-N
XLogP1.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.66
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-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
CID 103538293
4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
CID 103535330
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine (CID 103532779) is 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine is COC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine?
The InChIKey is SXZHLZRIQCRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-19-9-4-5-13(7-9)20(17,18)11-6-8(14(15)16)2-3-10(11)12/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine?
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine has a molecular weight of 320.75 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine is sourced from PubChem (CID 103532779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).