methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate

C22H28N2O5S2 — CID 26705017

IUPACmethyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H28N2O5S2/c1-22(2,3)16-5-7-17(8-6-16)31(27,28)24-12-9-15(10-13-24)20(25)23-18-11-14-30-19(18)21(26)29-4/h5-8,11,14-15H,9-10,12-13H2,1-4H3,(H,23,25)
InChIKeyPIANUJXKTMKJNH-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.87
Rot. Bonds5

About methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 26705017) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID26705017
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Namemethyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H28N2O5S2/c1-22(2,3)16-5-7-17(8-6-16)31(27,28)24-12-9-15(10-13-24)20(25)23-18-11-14-30-19(18)21(26)29-4/h5-8,11,14-15H,9-10,12-13H2,1-4H3,(H,23,25)
InChIKeyPIANUJXKTMKJNH-UHFFFAOYSA-N
XLogP3.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26583106
1-(4-tert-butylphenyl)sulfonyl-N-(2-methylphenyl)piperidine-4-carboxamide
CID 27167039
1-(4-tert-butylphenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-4-carboxamide
CID 26582304
1-(4-tert-butylphenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 26681397
1-(4-tert-butylphenyl)sulfonyl-N-(4-cyanophenyl)piperidine-4-carboxamide
CID 26289870
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
1-(4-tert-butylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068390
methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 43408259
methyl 3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 46616141
N-[2-(3-amino-3-oxopropoxy)phenyl]-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 55769609
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate (CID 26705017) is methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is PIANUJXKTMKJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-22(2,3)16-5-7-17(8-6-16)31(27,28)24-12-9-15(10-13-24)20(25)23-18-11-14-30-19(18)21(26)29-4/h5-8,11,14-15H,9-10,12-13H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 26705017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).