4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide

C17H18ClN3O5S — CID 133406415

IUPAC4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(Oc3cccc(Cl)c3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN3O5S/c1-19-27(24,25)15-5-6-16(17(10-15)21(22)23)20-8-7-14(11-20)26-13-4-2-3-12(18)9-13/h2-6,9-10,14,19H,7-8,11H2,1H3
InChIKeyKVUWFUZDEIOKJJ-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.81
Rot. Bonds6

About 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide

4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133406415) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133406415
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(Oc3cccc(Cl)c3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN3O5S/c1-19-27(24,25)15-5-6-16(17(10-15)21(22)23)20-8-7-14(11-20)26-13-4-2-3-12(18)9-13/h2-6,9-10,14,19H,7-8,11H2,1H3
InChIKeyKVUWFUZDEIOKJJ-UHFFFAOYSA-N
XLogP2.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.81
H-Bond Donors ≤ 51
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

6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methylpyridine-3-sulfonamide
CID 133406389
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
5-chloro-2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-nitropyridine
CID 133406376
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911
4-[2-(furan-2-yl)morpholin-4-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133347277
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide (CID 133406415) is 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(Oc3cccc(Cl)c3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is KVUWFUZDEIOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-19-27(24,25)15-5-6-16(17(10-15)21(22)23)20-8-7-14(11-20)26-13-4-2-3-12(18)9-13/h2-6,9-10,14,19H,7-8,11H2,1H3.
What are the key properties of 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 411.87 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133406415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).