tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate

C18H28N2O6S2 — CID 18538547

IUPACtert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCN(c1ccc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C18H28N2O6S2/c1-18(2,3)26-17(21)20-12-10-16(11-13-20)28(24,25)15-8-6-14(7-9-15)19(4)27(5,22)23/h6-9,16H,10-13H2,1-5H3
InChIKeyIAOXCUCYVZXDOP-UHFFFAOYSA-N
MW432.56 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 18538547) has the molecular formula C18H28N2O6S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID18538547
Molecular FormulaC18H28N2O6S2
Molecular Weight432.56 g/mol
Exact Mass432.14
IUPAC Nametert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCN(c1ccc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C18H28N2O6S2/c1-18(2,3)26-17(21)20-12-10-16(11-13-20)28(24,25)15-8-6-14(7-9-15)19(4)27(5,22)23/h6-9,16H,10-13H2,1-5H3
InChIKeyIAOXCUCYVZXDOP-UHFFFAOYSA-N
XLogP2.26
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate (CID 18538547) is tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate is CN(c1ccc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is IAOXCUCYVZXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S2/c1-18(2,3)26-17(21)20-12-10-16(11-13-20)28(24,25)15-8-6-14(7-9-15)19(4)27(5,22)23/h6-9,16H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[methyl(methylsulfonyl)amino]phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 18538547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).