tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate

C17H27N3O4S — CID 23553541

IUPACtert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H27N3O4S/c1-17(2,3)24-16(21)19-12-13-8-10-20(11-9-13)25(22,23)15-6-4-14(18)5-7-15/h4-7,13H,8-12,18H2,1-3H3,(H,19,21)
InChIKeyHGIPAKNMCAECND-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.19
Rot. Bonds4

About tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate (PubChem CID 23553541) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
PubChem CID23553541
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Nametert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H27N3O4S/c1-17(2,3)24-16(21)19-12-13-8-10-20(11-9-13)25(22,23)15-6-4-14(18)5-7-15/h4-7,13H,8-12,18H2,1-3H3,(H,19,21)
InChIKeyHGIPAKNMCAECND-UHFFFAOYSA-N
XLogP2.19
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
CID 97174430
tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249
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-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 70000692
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
N-[[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 102736733
tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558915

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate (CID 23553541) is tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate?
The InChIKey is HGIPAKNMCAECND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-17(2,3)24-16(21)19-12-13-8-10-20(11-9-13)25(22,23)15-6-4-14(18)5-7-15/h4-7,13H,8-12,18H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate has a molecular weight of 369.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 23553541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).