4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine

C11H17ClN2O4S3 — CID 66376586

IUPAC4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1S(=O)(=O)c1c[nH]c(CCl)c1
InChIInChI=1S/C11H17ClN2O4S3/c1-2-20(15,16)11-8-19-4-3-14(11)21(17,18)10-5-9(6-12)13-7-10/h5,7,11,13H,2-4,6,8H2,1H3
InChIKeyTZSDAOPFTSDLIH-UHFFFAOYSA-N
MW372.92 g/mol
LogP1.25
Rot. Bonds5

About 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine

4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine (PubChem CID 66376586) has the molecular formula C11H17ClN2O4S3 and a molecular weight of 372.92 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine
PubChem CID66376586
Molecular FormulaC11H17ClN2O4S3
Molecular Weight372.92 g/mol
Exact Mass372.00
IUPAC Name4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1S(=O)(=O)c1c[nH]c(CCl)c1
InChIInChI=1S/C11H17ClN2O4S3/c1-2-20(15,16)11-8-19-4-3-14(11)21(17,18)10-5-9(6-12)13-7-10/h5,7,11,13H,2-4,6,8H2,1H3
InChIKeyTZSDAOPFTSDLIH-UHFFFAOYSA-N
XLogP1.25
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylphenol
CID 66376997
[4-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylthiophen-2-yl]methanol
CID 66377401
5-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpyridin-2-amine
CID 66383129
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82753035
4-(4-chlorobutylsulfonyl)-3-ethylsulfonylthiomorpholine
CID 66376976
3-ethylsulfonyl-4-propylsulfonylthiomorpholine
CID 66376427
2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid
CID 66377519
4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine
CID 79588637
4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine
CID 66381886
4-(2-chloroethyl)-3-ethylsulfonylthiomorpholine
CID 66378487
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
CID 102969072
3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383927

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine (CID 66376586) is 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1S(=O)(=O)c1c[nH]c(CCl)c1.
What is the InChIKey of 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is TZSDAOPFTSDLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S3/c1-2-20(15,16)11-8-19-4-3-14(11)21(17,18)10-5-9(6-12)13-7-10/h5,7,11,13H,2-4,6,8H2,1H3.
What are the key properties of 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine?
4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 372.92 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66376586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).