ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate

C15H23N3O5S — CID 2738687

IUPACethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCCCNC2=O)c1C
InChIInChI=1S/C15H23N3O5S/c1-4-23-15(20)12-9(2)13(10(3)17-12)24(21,22)18-11-7-5-6-8-16-14(11)19/h11,17-18H,4-8H2,1-3H3,(H,16,19)
InChIKeyNBYKYHVFFYMNIV-UHFFFAOYSA-N
MW357.43 g/mol
LogP0.76
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 2738687) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID2738687
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Nameethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCCCNC2=O)c1C
InChIInChI=1S/C15H23N3O5S/c1-4-23-15(20)12-9(2)13(10(3)17-12)24(21,22)18-11-7-5-6-8-16-14(11)19/h11,17-18H,4-8H2,1-3H3,(H,16,19)
InChIKeyNBYKYHVFFYMNIV-UHFFFAOYSA-N
XLogP0.76
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 2738687) is ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCCCNC2=O)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NBYKYHVFFYMNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-4-23-15(20)12-9(2)13(10(3)17-12)24(21,22)18-11-7-5-6-8-16-14(11)19/h11,17-18H,4-8H2,1-3H3,(H,16,19).
What are the key properties of ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).