tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate

C18H29N3O5S2 — CID 150667469

IUPACtert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O5S2/c1-14-6-8-16(9-7-14)28(24,25)20-27(5,23)21-12-10-15(11-13-21)19-17(22)26-18(2,3)4/h6-9,15H,10-13H2,1-5H3,(H,19,22)
InChIKeyJFECJCLYZRIJEG-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate (PubChem CID 150667469) has the molecular formula C18H29N3O5S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate
PubChem CID150667469
Molecular FormulaC18H29N3O5S2
Molecular Weight431.58 g/mol
Exact Mass431.15
IUPAC Nametert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O5S2/c1-14-6-8-16(9-7-14)28(24,25)20-27(5,23)21-12-10-15(11-13-21)19-17(22)26-18(2,3)4/h6-9,15H,10-13H2,1-5H3,(H,19,22)
InChIKeyJFECJCLYZRIJEG-UHFFFAOYSA-N
XLogP2.69
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate
CID 55736685
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate (CID 150667469) is tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate is Cc1ccc(S(=O)(=O)N=S(C)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate?
The InChIKey is JFECJCLYZRIJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S2/c1-14-6-8-16(9-7-14)28(24,25)20-27(5,23)21-12-10-15(11-13-21)19-17(22)26-18(2,3)4/h6-9,15H,10-13H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 150667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).