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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Related Compounds

tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
CID 97174430
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
CID 97174304
tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
CID 129293253
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
CID 164606961
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 57439907
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556

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).