tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate

C15H21BrN2O4S — CID 155385811

IUPACtert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-11-9-18(10-11)23(20,21)13-6-4-5-12(16)7-13/h4-7,11H,8-10H2,1-3H3,(H,17,19)
InChIKeySIWYQJLYLJPWHW-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate (PubChem CID 155385811) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
PubChem CID155385811
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Nametert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-11-9-18(10-11)23(20,21)13-6-4-5-12(16)7-13/h4-7,11H,8-10H2,1-3H3,(H,17,19)
InChIKeySIWYQJLYLJPWHW-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate (CID 155385811) is tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(S(=O)(=O)c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate?
The InChIKey is SIWYQJLYLJPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-11-9-18(10-11)23(20,21)13-6-4-5-12(16)7-13/h4-7,11H,8-10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate has a molecular weight of 405.31 g/mol, XLogP of 2.59, 4 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)sulfonylazetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 155385811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).