1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid

C13H20N2O5S — CID 62988344

IUPAC1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCCOC(C)C2)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-3-14-9-11(7-12(14)13(16)17)21(18,19)15-5-4-6-20-10(2)8-15/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyOFILIDAZPQKISN-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.01
Rot. Bonds4

About 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid

1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid (PubChem CID 62988344) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid
PubChem CID62988344
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCCOC(C)C2)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-3-14-9-11(7-12(14)13(16)17)21(18,19)15-5-4-6-20-10(2)8-15/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyOFILIDAZPQKISN-UHFFFAOYSA-N
XLogP1.01
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-1-ethylpyrrole-2-carboxylic acid
CID 106668340
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497
3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid
CID 62988175
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
CID 55152573
1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 107215224
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol
CID 62967994
3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 62988173
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid (CID 62988344) is 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)N2CCCOC(C)C2)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid?
The InChIKey is OFILIDAZPQKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-14-9-11(7-12(14)13(16)17)21(18,19)15-5-4-6-20-10(2)8-15/h7,9-10H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid?
1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 62988344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).