5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

C18H27N3O5S — CID 122122190

IUPAC5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)C1
InChIInChI=1S/C18H27N3O5S/c1-12(2)20-27(25,26)16-6-4-5-14(8-16)9-19-18(24)21-10-13(3)7-15(11-21)17(22)23/h4-6,8,12-13,15,20H,7,9-11H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyFSPMYROPWJWPGM-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.63
Rot. Bonds6

About 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122190) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122122190
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)C1
InChIInChI=1S/C18H27N3O5S/c1-12(2)20-27(25,26)16-6-4-5-14(8-16)9-19-18(24)21-10-13(3)7-15(11-21)17(22)23/h4-6,8,12-13,15,20H,7,9-11H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyFSPMYROPWJWPGM-UHFFFAOYSA-N
XLogP1.63
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122618
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122353
3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 167957368
(3S,5S)-5-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 129470071
5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123831
5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122079
1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102694
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122122190) is 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)C1.
What is the InChIKey of 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is FSPMYROPWJWPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-12(2)20-27(25,26)16-6-4-5-14(8-16)9-19-18(24)21-10-13(3)7-15(11-21)17(22)23/h4-6,8,12-13,15,20H,7,9-11H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).