(6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C16H20ClN3O4S — CID 34097475

IUPAC(6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(Cl)nc2)n(C)c1
InChIInChI=1S/C16H20ClN3O4S/c1-4-20(5-2)25(22,23)13-8-14(19(3)10-13)16(21)24-11-12-6-7-15(17)18-9-12/h6-10H,4-5,11H2,1-3H3
InChIKeyJHVKVBIBGXJAIQ-UHFFFAOYSA-N
MW385.87 g/mol
LogP2.46
Rot. Bonds7

About (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

(6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 34097475) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID34097475
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Name(6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(Cl)nc2)n(C)c1
InChIInChI=1S/C16H20ClN3O4S/c1-4-20(5-2)25(22,23)13-8-14(19(3)10-13)16(21)24-11-12-6-7-15(17)18-9-12/h6-10H,4-5,11H2,1-3H3
InChIKeyJHVKVBIBGXJAIQ-UHFFFAOYSA-N
XLogP2.46
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 34097475) is (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(Cl)nc2)n(C)c1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is JHVKVBIBGXJAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4S/c1-4-20(5-2)25(22,23)13-8-14(19(3)10-13)16(21)24-11-12-6-7-15(17)18-9-12/h6-10H,4-5,11H2,1-3H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
(6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 385.87 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 34097475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).