1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride

C10H15ClN2O4S2 — CID 113488381

IUPAC1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)NCCCS(C)=O
InChIInChI=1S/C10H15ClN2O4S2/c1-13-7-8(19(11,16)17)6-9(13)10(14)12-4-3-5-18(2)15/h6-7H,3-5H2,1-2H3,(H,12,14)
InChIKeyRALCLMAPORUHFB-UHFFFAOYSA-N
MW326.83 g/mol
LogP0.45
Rot. Bonds6

About 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride

1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride (PubChem CID 113488381) has the molecular formula C10H15ClN2O4S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
PubChem CID113488381
Molecular FormulaC10H15ClN2O4S2
Molecular Weight326.83 g/mol
Exact Mass326.02
IUPAC Name1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)NCCCS(C)=O
InChIInChI=1S/C10H15ClN2O4S2/c1-13-7-8(19(11,16)17)6-9(13)10(14)12-4-3-5-18(2)15/h6-7H,3-5H2,1-2H3,(H,12,14)
InChIKeyRALCLMAPORUHFB-UHFFFAOYSA-N
XLogP0.45
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 50.45
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

5-(3-methylsulfinylpropylcarbamoyl)-1-propylpyrrole-3-sulfonyl chloride
CID 114611587
1-methyl-5-(pentylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366972
1-methyl-5-(3-methylsulfonylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367473
5-(2-methylsulfinylethylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611553
4-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 16780234
1-methyl-N-(3-methylsulfonylpropyl)-4-sulfamoylpyrrole-2-carboxamide
CID 61149529
1-methyl-5-(oxan-4-ylmethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367238
5-[ethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366824
1-ethyl-5-(propylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114610913
1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366930
1-cyclopropyl-5-(2-ethylsulfinylethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611595
1-methyl-5-[(2-methylcyclopropyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 65367382

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride?
The IUPAC name of 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride (CID 113488381) is 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride?
The canonical SMILES for 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride is Cn1cc(S(=O)(=O)Cl)cc1C(=O)NCCCS(C)=O.
What is the InChIKey of 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride?
The InChIKey is RALCLMAPORUHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O4S2/c1-13-7-8(19(11,16)17)6-9(13)10(14)12-4-3-5-18(2)15/h6-7H,3-5H2,1-2H3,(H,12,14).
What are the key properties of 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride?
1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride has a molecular weight of 326.83 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methylsulfinylpropylcarbamoyl)pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 113488381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).