ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate

C27H39N3O4S — CID 139986522

IUPACethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(CC2CCN(CCCNc3ccccc3)CC2)cc1
InChIInChI=1S/C27H39N3O4S/c1-4-34-26(31)27(2,3)29-35(32,33)25-13-11-22(12-14-25)21-23-15-19-30(20-16-23)18-8-17-28-24-9-6-5-7-10-24/h5-7,9-14,23,28-29H,4,8,15-21H2,1-3H3
InChIKeyOJCNWNVQAWGZSH-UHFFFAOYSA-N
MW501.69 g/mol
LogP4.06
Rot. Bonds12

About ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate

ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate (PubChem CID 139986522) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate
PubChem CID139986522
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Nameethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(CC2CCN(CCCNc3ccccc3)CC2)cc1
InChIInChI=1S/C27H39N3O4S/c1-4-34-26(31)27(2,3)29-35(32,33)25-13-11-22(12-14-25)21-23-15-19-30(20-16-23)18-8-17-28-24-9-6-5-7-10-24/h5-7,9-14,23,28-29H,4,8,15-21H2,1-3H3
InChIKeyOJCNWNVQAWGZSH-UHFFFAOYSA-N
XLogP4.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
CID 18539013
3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18538584
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
CID 110826840
N-[3-(4-chloropiperidin-1-yl)propyl]aniline
CID 70511270
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
CID 70100793
ethyl 1-[2-(benzenesulfonamido)-2-methylpropyl]piperidine-4-carboxylate
CID 2320026
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
CID 162364662
2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium
CID 143764701
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate (CID 139986522) is ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(CC2CCN(CCCNc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate?
The InChIKey is OJCNWNVQAWGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-4-34-26(31)27(2,3)29-35(32,33)25-13-11-22(12-14-25)21-23-15-19-30(20-16-23)18-8-17-28-24-9-6-5-7-10-24/h5-7,9-14,23,28-29H,4,8,15-21H2,1-3H3.
What are the key properties of ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate?
ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate has a molecular weight of 501.69 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 139986522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).