tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate

C17H25BrN2O5S — CID 86695697

IUPACtert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CO)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O5S/c1-16(2,3)25-15(22)19-17(12-21)8-10-20(11-9-17)26(23,24)14-6-4-13(18)5-7-14/h4-7,21H,8-12H2,1-3H3,(H,19,22)
InChIKeyVOKGILPNGRNIGX-UHFFFAOYSA-N
MW449.37 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate (PubChem CID 86695697) has the molecular formula C17H25BrN2O5S and a molecular weight of 449.37 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
PubChem CID86695697
Molecular FormulaC17H25BrN2O5S
Molecular Weight449.37 g/mol
Exact Mass448.07
IUPAC Nametert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CO)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O5S/c1-16(2,3)25-15(22)19-17(12-21)8-10-20(11-9-17)26(23,24)14-6-4-13(18)5-7-14/h4-7,21H,8-12H2,1-3H3,(H,19,22)
InChIKeyVOKGILPNGRNIGX-UHFFFAOYSA-N
XLogP2.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 119039894
tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate
CID 84806018
tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
CID 140892893
[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174624537
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
CID 164606961
1-(4-bromophenyl)sulfonyl-4-[[(1-methylcyclopropyl)amino]methyl]piperidin-4-ol
CID 69082539
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 100668584
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate (CID 86695697) is tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(CO)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate?
The InChIKey is VOKGILPNGRNIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O5S/c1-16(2,3)25-15(22)19-17(12-21)8-10-20(11-9-17)26(23,24)14-6-4-13(18)5-7-14/h4-7,21H,8-12H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate has a molecular weight of 449.37 g/mol, XLogP of 2.49, 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-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 86695697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).