1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride

C14H23ClN2O3S — CID 65366930

IUPAC1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCCCCCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C14H23ClN2O3S/c1-4-5-6-7-8-11(2)16-14(18)13-9-12(10-17(13)3)21(15,19)20/h9-11H,4-8H2,1-3H3,(H,16,18)
InChIKeyPTOHDZQJPIIBJQ-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.04
Rot. Bonds8

About 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride

1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride (PubChem CID 65366930) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
PubChem CID65366930
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
SMILESCCCCCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C14H23ClN2O3S/c1-4-5-6-7-8-11(2)16-14(18)13-9-12(10-17(13)3)21(15,19)20/h9-11H,4-8H2,1-3H3,(H,16,18)
InChIKeyPTOHDZQJPIIBJQ-UHFFFAOYSA-N
XLogP3.04
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367186
1-methyl-5-(pentylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366972
1-cyclopropyl-5-(hexan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611340
4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 43421839
5-(4-methoxybutan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611438
2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65373925
N-heptan-2-yl-1-methylpyrrole-2-carboxamide
CID 102603550
5-(4-methylpentan-2-ylcarbamoyl)-1-propan-2-ylpyrrole-3-sulfonyl chloride
CID 114611211
1-methyl-5-(3-methylsulfonylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367473
N-(1-methoxypropan-2-yl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 60718274
4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 55222608
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
The IUPAC name of 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride (CID 65366930) is 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
The canonical SMILES for 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride is CCCCCCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cn1C.
What is the InChIKey of 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
The InChIKey is PTOHDZQJPIIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3S/c1-4-5-6-7-8-11(2)16-14(18)13-9-12(10-17(13)3)21(15,19)20/h9-11H,4-8H2,1-3H3,(H,16,18).
What are the key properties of 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride?
1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride has a molecular weight of 334.87 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 65366930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).