1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C17H22N2O5S — CID 42652125

IUPAC1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C17H22N2O5S/c20-16-11-13(17(21)22)12-19(16)14-5-7-15(8-6-14)25(23,24)18-9-3-1-2-4-10-18/h5-8,13H,1-4,9-12H2,(H,21,22)
InChIKeyMZPNBKFVGRQJDX-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.69
Rot. Bonds4

About 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 42652125) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID42652125
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C17H22N2O5S/c20-16-11-13(17(21)22)12-19(16)14-5-7-15(8-6-14)25(23,24)18-9-3-1-2-4-10-18/h5-8,13H,1-4,9-12H2,(H,21,22)
InChIKeyMZPNBKFVGRQJDX-UHFFFAOYSA-N
XLogP1.69
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 51717969
N-benzyl-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 45491975
(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 100804994
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 91681503
1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 171665866
5-oxo-1-phenyl-N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 17153935
(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51721644
(3R)-N-(6-methyl-2-pyridinyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51719157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 42652125) is 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is MZPNBKFVGRQJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c20-16-11-13(17(21)22)12-19(16)14-5-7-15(8-6-14)25(23,24)18-9-3-1-2-4-10-18/h5-8,13H,1-4,9-12H2,(H,21,22).
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 42652125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).