[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone

C18H17ClN2O5S — CID 3757027

IUPAC[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCC1
InChIInChI=1S/C18H17ClN2O5S/c19-15-4-6-16(7-5-15)27(25,26)12-14-11-13(3-8-17(14)21(23)24)18(22)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12H2
InChIKeyKUTGNGKRDUAJKH-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.46
Rot. Bonds5

About [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone

[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 3757027) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID3757027
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCC1
InChIInChI=1S/C18H17ClN2O5S/c19-15-4-6-16(7-5-15)27(25,26)12-14-11-13(3-8-17(14)21(23)24)18(22)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12H2
InChIKeyKUTGNGKRDUAJKH-UHFFFAOYSA-N
XLogP3.46
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 3757027) is [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCC1.
What is the InChIKey of [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KUTGNGKRDUAJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-15-4-6-16(7-5-15)27(25,26)12-14-11-13(3-8-17(14)21(23)24)18(22)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12H2.
What are the key properties of [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
[3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 408.86 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 3757027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).