1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide

C14H18IN3O2S — CID 106029526

IUPAC1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2cccc(I)c2)cc1CNC
InChIInChI=1S/C14H18IN3O2S/c1-3-18-10-14(8-13(18)9-16-2)21(19,20)17-12-6-4-5-11(15)7-12/h4-8,10,16-17H,3,9H2,1-2H3
InChIKeyZKLUBESWRROBMR-UHFFFAOYSA-N
MW419.29 g/mol
LogP2.63
Rot. Bonds6

About 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide

1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 106029526) has the molecular formula C14H18IN3O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
PubChem CID106029526
Molecular FormulaC14H18IN3O2S
Molecular Weight419.29 g/mol
Exact Mass419.02
IUPAC Name1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2cccc(I)c2)cc1CNC
InChIInChI=1S/C14H18IN3O2S/c1-3-18-10-14(8-13(18)9-16-2)21(19,20)17-12-6-4-5-11(15)7-12/h4-8,10,16-17H,3,9H2,1-2H3
InChIKeyZKLUBESWRROBMR-UHFFFAOYSA-N
XLogP2.63
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-(methylaminomethyl)-N-pyrimidin-2-ylpyrrole-3-sulfonamide
CID 106072059
4-fluoro-N-(3-iodophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106029424
N-(3-fluorophenyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106060661
1-ethyl-5-(methylaminomethyl)-N-piperidin-1-ylpyrrole-3-sulfonamide
CID 106075400
1-ethyl-5-(methylaminomethyl)-N-(2-methylbutan-2-yl)pyrrole-3-sulfonamide
CID 106031575
1-ethyl-5-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)pyrrole-3-sulfonamide
CID 106089558
1-ethyl-5-(methylaminomethyl)-N-(1-methylcyclopropyl)pyrrole-3-sulfonamide
CID 113486202
N-(3-iodophenyl)-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106029311
1-ethyl-5-(methylaminomethyl)-N-[(2-methylpyrazol-3-yl)methyl]pyrrole-3-sulfonamide
CID 106065070
5-(aminomethyl)-1-ethyl-N-(4-fluoro-3-methylphenyl)pyrrole-3-sulfonamide
CID 106056111
1-ethyl-N-(1-methoxy-2-methylpropan-2-yl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106080742
2-fluoro-N-(3-iodophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106029453

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide (CID 106029526) is 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)Nc2cccc(I)c2)cc1CNC.
What is the InChIKey of 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is ZKLUBESWRROBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O2S/c1-3-18-10-14(8-13(18)9-16-2)21(19,20)17-12-6-4-5-11(15)7-12/h4-8,10,16-17H,3,9H2,1-2H3.
What are the key properties of 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide?
1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 419.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-iodophenyl)-5-(methylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106029526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).