(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid

C18H20N2O5S — CID 119173841

IUPAC(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)c2)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-4-6-16(7-5-13)26(24,25)20-10-8-14(12-20)17(21)19-9-2-3-15(11-19)18(22)23/h4-8,10,12,15H,2-3,9,11H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyDVKVVVDKTPORAH-HNNXBMFYSA-N
MW376.43 g/mol
LogP1.97
Rot. Bonds4

About (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119173841) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID119173841
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)c2)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-4-6-16(7-5-13)26(24,25)20-10-8-14(12-20)17(21)19-9-2-3-15(11-19)18(22)23/h4-8,10,12,15H,2-3,9,11H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyDVKVVVDKTPORAH-HNNXBMFYSA-N
XLogP1.97
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119491898
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride
CID 119633506
(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
CID 119113675
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119651080
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
(3R)-1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]piperidine-3-carboxylic acid
CID 124697990
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119354632
N-cycloheptyl-1-[4-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 46384573

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid (CID 119173841) is (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)c2)cc1.
What is the InChIKey of (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is DVKVVVDKTPORAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13-4-6-16(7-5-13)26(24,25)20-10-8-14(12-20)17(21)19-9-2-3-15(11-19)18(22)23/h4-8,10,12,15H,2-3,9,11H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).