2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C11H15N3O5S2 — CID 66383578

IUPAC2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCS(=O)(=O)C1CSCCN1CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O5S2/c1-21(18,19)11-7-20-3-2-13(11)6-10(15)9-4-8(5-12-9)14(16)17/h4-5,11-12H,2-3,6-7H2,1H3
InChIKeyDMPWFOLFDICOQL-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.53
Rot. Bonds5

About 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 66383578) has the molecular formula C11H15N3O5S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID66383578
Molecular FormulaC11H15N3O5S2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC Name2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCS(=O)(=O)C1CSCCN1CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O5S2/c1-21(18,19)11-7-20-3-2-13(11)6-10(15)9-4-8(5-12-9)14(16)17/h4-5,11-12H,2-3,6-7H2,1H3
InChIKeyDMPWFOLFDICOQL-UHFFFAOYSA-N
XLogP0.53
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-Acetyl-4-nitropyrrole
CID 36065
2-(3,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43801675
2-(2,4-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43801697
2-(2-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43802231
2-(4-fluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43802305
2-(2,5-difluorophenyl)sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43802531
2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 55010308
2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 60891968
1-(4-nitro-1H-pyrrol-2-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 61605469
1-(4-nitro-1H-pyrrol-2-yl)-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethanone
CID 61605574
2-(N-ethyl-3-fluoroanilino)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61857089
2-(4-fluoro-N-methylanilino)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61969571

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 66383578) is 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CS(=O)(=O)C1CSCCN1CC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is DMPWFOLFDICOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S2/c1-21(18,19)11-7-20-3-2-13(11)6-10(15)9-4-8(5-12-9)14(16)17/h4-5,11-12H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 333.39 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 66383578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).