5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride

C12H19ClN2O4S2 — CID 114611587

IUPAC5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride
SMILESCCCn1cc(S(=O)(=O)Cl)cc1C(=O)NCCCS(C)=O
InChIInChI=1S/C12H19ClN2O4S2/c1-3-6-15-9-10(21(13,18)19)8-11(15)12(16)14-5-4-7-20(2)17/h8-9H,3-7H2,1-2H3,(H,14,16)
InChIKeyFZIKHLPQMPMWEW-UHFFFAOYSA-N
MW354.88 g/mol
LogP1.32
Rot. Bonds8

About 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride

5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride (PubChem CID 114611587) has the molecular formula C12H19ClN2O4S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride
PubChem CID114611587
Molecular FormulaC12H19ClN2O4S2
Molecular Weight354.88 g/mol
Exact Mass354.05
IUPAC Name5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride
SMILESCCCn1cc(S(=O)(=O)Cl)cc1C(=O)NCCCS(C)=O
InChIInChI=1S/C12H19ClN2O4S2/c1-3-6-15-9-10(21(13,18)19)8-11(15)12(16)14-5-4-7-20(2)17/h8-9H,3-7H2,1-2H3,(H,14,16)
InChIKeyFZIKHLPQMPMWEW-UHFFFAOYSA-N
XLogP1.32
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 113488381
1-ethyl-5-(propylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114610913
1-methyl-5-(pentylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366972
5-(2-methylsulfinylethylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611553
5-[ethyl(methyl)carbamoyl]-1-propylpyrrole-3-sulfonyl chloride
CID 114611119
1-ethyl-5-(3,3,3-trifluoropropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611390
5-(1-cyclopropylethylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride
CID 114611217
1-(2-methoxyethyl)-N-pentyl-4-sulfamoylpyrrole-2-carboxamide
CID 114611929
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
1-methyl-5-(3-methylsulfonylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367473
1-cyclopropyl-5-(2-ethylsulfinylethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611595
4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride (CID 114611587) is 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride is CCCn1cc(S(=O)(=O)Cl)cc1C(=O)NCCCS(C)=O.
What is the InChIKey of 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride?
The InChIKey is FZIKHLPQMPMWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S2/c1-3-6-15-9-10(21(13,18)19)8-11(15)12(16)14-5-4-7-20(2)17/h8-9H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride?
5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride has a molecular weight of 354.88 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride is sourced from PubChem (CID 114611587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).