tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate

C32H46N4O5S — CID 42647195

IUPACtert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCN2CCC(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C32H46N4O5S/c1-32(2,3)41-31(38)35-20-16-28(17-21-35)36(27-8-6-5-7-9-27)23-22-34-18-14-25(15-19-34)24-30(37)33-26-10-12-29(13-11-26)42(4,39)40/h5-13,25,28H,14-24H2,1-4H3,(H,33,37)
InChIKeyNMVIJWORPBBPLE-UHFFFAOYSA-N
MW598.81 g/mol
LogP5.04
Rot. Bonds9

About tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate (PubChem CID 42647195) has the molecular formula C32H46N4O5S and a molecular weight of 598.81 g/mol. Its IUPAC name is tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate
PubChem CID42647195
Molecular FormulaC32H46N4O5S
Molecular Weight598.81 g/mol
Exact Mass598.32
IUPAC Nametert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCN2CCC(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C32H46N4O5S/c1-32(2,3)41-31(38)35-20-16-28(17-21-35)36(27-8-6-5-7-9-27)23-22-34-18-14-25(15-19-34)24-30(37)33-26-10-12-29(13-11-26)42(4,39)40/h5-13,25,28H,14-24H2,1-4H3,(H,33,37)
InChIKeyNMVIJWORPBBPLE-UHFFFAOYSA-N
XLogP5.04
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate (CID 42647195) is tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCN2CCC(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate?
The InChIKey is NMVIJWORPBBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5S/c1-32(2,3)41-31(38)35-20-16-28(17-21-35)36(27-8-6-5-7-9-27)23-22-34-18-14-25(15-19-34)24-30(37)33-26-10-12-29(13-11-26)42(4,39)40/h5-13,25,28H,14-24H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate has a molecular weight of 598.81 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[2-[4-[2-(4-methylsulfonylanilino)-2-oxoethyl]piperidin-1-yl]ethyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 42647195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).