5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide

C11H19ClN2O2S2 — CID 112667073

IUPAC5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)N(C)CCSC)cc1CCl
InChIInChI=1S/C11H19ClN2O2S2/c1-4-14-9-11(7-10(14)8-12)18(15,16)13(2)5-6-17-3/h7,9H,4-6,8H2,1-3H3
InChIKeySAJODXASIJRTKZ-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.23
Rot. Bonds7

About 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide

5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide (PubChem CID 112667073) has the molecular formula C11H19ClN2O2S2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
PubChem CID112667073
Molecular FormulaC11H19ClN2O2S2
Molecular Weight310.87 g/mol
Exact Mass310.06
IUPAC Name5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)N(C)CCSC)cc1CCl
InChIInChI=1S/C11H19ClN2O2S2/c1-4-14-9-11(7-10(14)8-12)18(15,16)13(2)5-6-17-3/h7,9H,4-6,8H2,1-3H3
InChIKeySAJODXASIJRTKZ-UHFFFAOYSA-N
XLogP2.23
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-methyl-N-(2-methylsulfanylethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115988255
5-(chloromethyl)-1-cyclopropyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 112667074
5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
CID 79845483
5-(chloromethyl)-N-[3-(dimethylamino)propyl]-N,1-diethylpyrrole-3-sulfonamide
CID 102998558
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667066
N,1-dimethyl-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 115988394
5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide
CID 81064720
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide
CID 81064068
2-chloro-N-methyl-N-(2-methylsulfanylethyl)quinoline-6-sulfonamide
CID 115985763
5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
CID 79845643
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 105118487

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide (CID 112667073) is 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)N(C)CCSC)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
The InChIKey is SAJODXASIJRTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2S2/c1-4-14-9-11(7-10(14)8-12)18(15,16)13(2)5-6-17-3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide?
5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide has a molecular weight of 310.87 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 112667073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).