tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate

C17H24BrNO4S — CID 58901843

IUPACtert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNO4S/c1-17(2,3)23-16(20)19-11-4-5-14(10-12-19)24(21,22)15-8-6-13(18)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeySUZZKNJNQCOMLF-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate

tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate (PubChem CID 58901843) has the molecular formula C17H24BrNO4S and a molecular weight of 418.35 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate
PubChem CID58901843
Molecular FormulaC17H24BrNO4S
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC Nametert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNO4S/c1-17(2,3)23-16(20)19-11-4-5-14(10-12-19)24(21,22)15-8-6-13(18)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeySUZZKNJNQCOMLF-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate (CID 58901843) is tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate?
The InChIKey is SUZZKNJNQCOMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4S/c1-17(2,3)23-16(20)19-11-4-5-14(10-12-19)24(21,22)15-8-6-13(18)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate?
tert-butyl 4-(4-bromophenyl)sulfonylazepane-1-carboxylate has a molecular weight of 418.35 g/mol, XLogP of 4.01, 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-bromophenyl)sulfonylazepane-1-carboxylate is sourced from PubChem (CID 58901843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).