3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine

C13H17ClN2O4S — CID 102171005

IUPAC3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(CCl)C(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C13H17ClN2O4S/c1-10-2-4-13(5-3-10)21(19,20)15-7-11(6-14)12(8-15)9-16(17)18/h2-5,11-12H,6-9H2,1H3
InChIKeyLSMLQPFECVLXLE-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.75
Rot. Bonds5

About 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine

3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine (PubChem CID 102171005) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine
PubChem CID102171005
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(CCl)C(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C13H17ClN2O4S/c1-10-2-4-13(5-3-10)21(19,20)15-7-11(6-14)12(8-15)9-16(17)18/h2-5,11-12H,6-9H2,1H3
InChIKeyLSMLQPFECVLXLE-UHFFFAOYSA-N
XLogP1.75
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine?
The IUPAC name of 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine (CID 102171005) is 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine?
The canonical SMILES for 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2CC(CCl)C(C[N+](=O)[O-])C2)cc1.
What is the InChIKey of 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine?
The InChIKey is LSMLQPFECVLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-10-2-4-13(5-3-10)21(19,20)15-7-11(6-14)12(8-15)9-16(17)18/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine?
3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine has a molecular weight of 332.81 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine is sourced from PubChem (CID 102171005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).