tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate

C16H22BrFN2O4S — CID 58901884

IUPACtert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C16H22BrFN2O4S/c1-16(2,3)24-15(21)19-7-4-8-20(10-9-19)25(22,23)12-5-6-13(17)14(18)11-12/h5-6,11H,4,7-10H2,1-3H3
InChIKeyRSEXPUZOIICNTC-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 58901884) has the molecular formula C16H22BrFN2O4S and a molecular weight of 437.33 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID58901884
Molecular FormulaC16H22BrFN2O4S
Molecular Weight437.33 g/mol
Exact Mass436.05
IUPAC Nametert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C16H22BrFN2O4S/c1-16(2,3)24-15(21)19-7-4-8-20(10-9-19)25(22,23)12-5-6-13(17)14(18)11-12/h5-6,11H,4,7-10H2,1-3H3
InChIKeyRSEXPUZOIICNTC-UHFFFAOYSA-N
XLogP3.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 103697257
tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate
CID 155114508
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 58901884) is tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is RSEXPUZOIICNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O4S/c1-16(2,3)24-15(21)19-7-4-8-20(10-9-19)25(22,23)12-5-6-13(17)14(18)11-12/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 437.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58901884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).