methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate

C12H19N3O4S — CID 24791878

IUPACmethyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
SMILESCCN1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-14-4-6-15(7-5-14)20(17,18)10-8-11(13-9-10)12(16)19-2/h8-9,13H,3-7H2,1-2H3
InChIKeyNSWZJIWMJDNAMK-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.13
Rot. Bonds4

About methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate

methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 24791878) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID24791878
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
SMILESCCN1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-14-4-6-15(7-5-14)20(17,18)10-8-11(13-9-10)12(16)19-2/h8-9,13H,3-7H2,1-2H3
InChIKeyNSWZJIWMJDNAMK-UHFFFAOYSA-N
XLogP0.13
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate (CID 24791878) is methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate is CCN1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is NSWZJIWMJDNAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-14-4-6-15(7-5-14)20(17,18)10-8-11(13-9-10)12(16)19-2/h8-9,13H,3-7H2,1-2H3.
What are the key properties of methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 24791878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).