3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid

C17H22N2O5S — CID 136533017

IUPAC3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)c1
InChIInChI=1S/C17H22N2O5S/c20-16(13-5-1-2-6-13)19-10-15(11-19)25(23,24)18-9-12-4-3-7-14(8-12)17(21)22/h3-4,7-8,13,15,18H,1-2,5-6,9-11H2,(H,21,22)
InChIKeyKDIYHBRPDJCYKJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.21
Rot. Bonds6

About 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid

3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid (PubChem CID 136533017) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid
PubChem CID136533017
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)c1
InChIInChI=1S/C17H22N2O5S/c20-16(13-5-1-2-6-13)19-10-15(11-19)25(23,24)18-9-12-4-3-7-14(8-12)17(21)22/h3-4,7-8,13,15,18H,1-2,5-6,9-11H2,(H,21,22)
InChIKeyKDIYHBRPDJCYKJ-UHFFFAOYSA-N
XLogP1.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-(benzylsulfamoyl)pyrrolidine-1-carboxylic acid
CID 69113749
(3S)-1-(cyclopentanecarbonyl)-N-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-sulfonamide
CID 97348373
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
(3R)-1-(cyclopentanecarbonyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-3-sulfonamide
CID 97348660
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
CID 122033239
3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid
CID 164638668
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid (CID 136533017) is 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid is O=C(O)c1cccc(CNS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)c1.
What is the InChIKey of 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid?
The InChIKey is KDIYHBRPDJCYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c20-16(13-5-1-2-6-13)19-10-15(11-19)25(23,24)18-9-12-4-3-7-14(8-12)17(21)22/h3-4,7-8,13,15,18H,1-2,5-6,9-11H2,(H,21,22).
What are the key properties of 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid?
3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(cyclopentanecarbonyl)azetidin-3-yl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 136533017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).