4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid

C22H28N2O4S — CID 175316522

IUPAC4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(CCc2ccccc2)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-7-10-20(11-8-17)29(27,28)23-21(12-9-18-5-3-2-4-6-18)19-13-15-24(16-14-19)22(25)26/h2-8,10-11,19,21,23H,9,12-16H2,1H3,(H,25,26)
InChIKeyVNNIVBBKERHZGJ-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.66
Rot. Bonds7

About 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid

4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid (PubChem CID 175316522) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid
PubChem CID175316522
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(CCc2ccccc2)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-7-10-20(11-8-17)29(27,28)23-21(12-9-18-5-3-2-4-6-18)19-13-15-24(16-14-19)22(25)26/h2-8,10-11,19,21,23H,9,12-16H2,1H3,(H,25,26)
InChIKeyVNNIVBBKERHZGJ-UHFFFAOYSA-N
XLogP3.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(3S)-4-oxo-1-phenylpentan-3-yl]benzenesulfonamide
CID 71199596
ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate
CID 156772253
4-methyl-N-[1-[4-[1-(4-methylbenzoyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 25042768
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 3940989
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
N-[(1R)-1-(4-hydroxyphenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 134955383
4-methyl-N-(3-methyl-1-phenylnonan-4-yl)benzenesulfonamide
CID 171485855
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1006322
4-methyl-N-[1-(4-morpholin-4-ylphenyl)-3-phenylpropyl]benzenesulfonamide
CID 156775729
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid (CID 175316522) is 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid?
The InChIKey is VNNIVBBKERHZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-7-10-20(11-8-17)29(27,28)23-21(12-9-18-5-3-2-4-6-18)19-13-15-24(16-14-19)22(25)26/h2-8,10-11,19,21,23H,9,12-16H2,1H3,(H,25,26).
What are the key properties of 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid?
4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid has a molecular weight of 416.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175316522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).