2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone

C18H21ClN2O4S — CID 2366620

IUPAC2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21ClN2O4S/c1-13-10-17(18(22)12-19)14(2)21(13)15-4-3-5-16(11-15)26(23,24)20-6-8-25-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyAQGQGXJINFPOMP-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.54
Rot. Bonds5

About 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone (PubChem CID 2366620) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
PubChem CID2366620
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21ClN2O4S/c1-13-10-17(18(22)12-19)14(2)21(13)15-4-3-5-16(11-15)26(23,24)20-6-8-25-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyAQGQGXJINFPOMP-UHFFFAOYSA-N
XLogP2.54
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone (CID 2366620) is 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is AQGQGXJINFPOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-13-10-17(18(22)12-19)14(2)21(13)15-4-3-5-16(11-15)26(23,24)20-6-8-25-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 396.90 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2366620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).