methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate

C15H18N2O4S — CID 6625814

IUPACmethyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C15H18N2O4S/c1-4-17(12-7-5-6-11(2)8-12)22(19,20)13-9-14(16-10-13)15(18)21-3/h5-10,16H,4H2,1-3H3
InChIKeyOTBSMUANWNPNFR-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.32
Rot. Bonds5

About methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 6625814) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID6625814
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namemethyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C15H18N2O4S/c1-4-17(12-7-5-6-11(2)8-12)22(19,20)13-9-14(16-10-13)15(18)21-3/h5-10,16H,4H2,1-3H3
InChIKeyOTBSMUANWNPNFR-UHFFFAOYSA-N
XLogP2.32
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 6625814) is methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate is CCN(c1cccc(C)c1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OTBSMUANWNPNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-4-17(12-7-5-6-11(2)8-12)22(19,20)13-9-14(16-10-13)15(18)21-3/h5-10,16H,4H2,1-3H3.
What are the key properties of methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl-(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6625814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).