tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate

C16H23BrN2O4S — CID 164556892

IUPACtert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-13-7-9-19(10-8-13)24(21,22)14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3,(H,18,20)
InChIKeySTOVDWWFFKFRGH-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate (PubChem CID 164556892) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
PubChem CID164556892
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nametert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-13-7-9-19(10-8-13)24(21,22)14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3,(H,18,20)
InChIKeySTOVDWWFFKFRGH-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 170639448
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 90892616
tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
CID 176668297
tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate
CID 176668194
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate (CID 164556892) is tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate?
The InChIKey is STOVDWWFFKFRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-13-7-9-19(10-8-13)24(21,22)14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate has a molecular weight of 419.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164556892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).