tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate

C25H32N2O6S — CID 10184810

IUPACtert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)OC(C)(C)C)C2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-25(2,3)33-24(29)26-16-8-9-21(18-26)27(34(30,31)22-10-6-5-7-11-22)17-19-12-14-20(15-13-19)23(28)32-4/h5-7,10-15,21H,8-9,16-18H2,1-4H3
InChIKeySNSSHMLWNMXYDS-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate

tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate (PubChem CID 10184810) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
PubChem CID10184810
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Nametert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)OC(C)(C)C)C2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-25(2,3)33-24(29)26-16-8-9-21(18-26)27(34(30,31)22-10-6-5-7-11-22)17-19-12-14-20(15-13-19)23(28)32-4/h5-7,10-15,21H,8-9,16-18H2,1-4H3
InChIKeySNSSHMLWNMXYDS-UHFFFAOYSA-N
XLogP4.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589400
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589385
methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10301939
methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10143749
methyl 4-[[(4-methoxyphenyl)sulfonyl-[1-(2-methylpropanoyl)piperidin-3-yl]amino]methyl]benzoate
CID 58718475
benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
CID 142212479
methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 58718491
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate
CID 67564812
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
CID 58718454
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
N-[(4-acetylphenyl)methyl]-N-[1-(2-methoxyacetyl)piperidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 142212436
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate (CID 10184810) is tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate is COC(=O)c1ccc(CN(C2CCCN(C(=O)OC(C)(C)C)C2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate?
The InChIKey is SNSSHMLWNMXYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-25(2,3)33-24(29)26-16-8-9-21(18-26)27(34(30,31)22-10-6-5-7-11-22)17-19-12-14-20(15-13-19)23(28)32-4/h5-7,10-15,21H,8-9,16-18H2,1-4H3.
What are the key properties of tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 10184810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).