5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid

C17H25N3O5S — CID 122122079

IUPAC5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C17H25N3O5S/c1-12-3-5-15(6-4-12)26(24,25)19-8-7-18-17(23)20-10-13(2)9-14(11-20)16(21)22/h3-6,13-14,19H,7-11H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyYFSUDWXTSWBSSZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.03
Rot. Bonds6

About 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122079) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122122079
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C17H25N3O5S/c1-12-3-5-15(6-4-12)26(24,25)19-8-7-18-17(23)20-10-13(2)9-14(11-20)16(21)22/h3-6,13-14,19H,7-11H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyYFSUDWXTSWBSSZ-UHFFFAOYSA-N
XLogP1.03
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122212
1-[4-(2-methoxyethylsulfamoyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119091
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672481
(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid
CID 90906612
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085
5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122190
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
5-methyl-1-[2-(pyridine-3-carbonylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122165
5-methyl-1-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122122349
5-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123826
1-[3-(2-fluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123692

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122122079) is 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)NCCNC(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is YFSUDWXTSWBSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-12-3-5-15(6-4-12)26(24,25)19-8-7-18-17(23)20-10-13(2)9-14(11-20)16(21)22/h3-6,13-14,19H,7-11H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).