[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

C21H31N3O5S — CID 16607005

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1
InChIInChI=1S/C21H31N3O5S/c1-30(27,28)24-14-10-17(11-15-24)21(26)29-16-20(25)22-18-6-8-19(9-7-18)23-12-4-2-3-5-13-23/h6-9,17H,2-5,10-16H2,1H3,(H,22,25)
InChIKeyKTWUFMKAPAXBDU-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.22
Rot. Bonds6

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16607005) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16607005
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1
InChIInChI=1S/C21H31N3O5S/c1-30(27,28)24-14-10-17(11-15-24)21(26)29-16-20(25)22-18-6-8-19(9-7-18)23-12-4-2-3-5-13-23/h6-9,17H,2-5,10-16H2,1H3,(H,22,25)
InChIKeyKTWUFMKAPAXBDU-UHFFFAOYSA-N
XLogP2.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511135
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808206
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
methyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidine-4-carboxylate
CID 8591015
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55418584
[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate
CID 55785196
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717653
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] cyclohexanecarboxylate
CID 9416191
2-(8-azabicyclo[3.2.1]octan-8-yl)-N-[4-(azepan-1-yl)phenyl]acetamide
CID 166024724
2-(3,5-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 652754

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 16607005) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is KTWUFMKAPAXBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-30(27,28)24-14-10-17(11-15-24)21(26)29-16-20(25)22-18-6-8-19(9-7-18)23-12-4-2-3-5-13-23/h6-9,17H,2-5,10-16H2,1H3,(H,22,25).
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16607005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).