tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate

C22H33BrN3O5S+ — CID 54289520

IUPACtert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CCCCC1
InChIInChI=1S/C22H33BrN3O5S/c1-22(2,3)31-21(28)26(16-5-4-6-17-26)20(27)24-12-7-13-25(15-14-24)32(29,30)19-10-8-18(23)9-11-19/h8-11H,4-7,12-17H2,1-3H3/q+1
InChIKeyGFSNCNWOKYPTFI-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate

tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate (PubChem CID 54289520) has the molecular formula C22H33BrN3O5S+ and a molecular weight of 531.49 g/mol. Its IUPAC name is tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate
PubChem CID54289520
Molecular FormulaC22H33BrN3O5S+
Molecular Weight531.49 g/mol
Exact Mass530.13
IUPAC Nametert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CCCCC1
InChIInChI=1S/C22H33BrN3O5S/c1-22(2,3)31-21(28)26(16-5-4-6-17-26)20(27)24-12-7-13-25(15-14-24)32(29,30)19-10-8-18(23)9-11-19/h8-11H,4-7,12-17H2,1-3H3/q+1
InChIKeyGFSNCNWOKYPTFI-UHFFFAOYSA-N
XLogP4.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174624537
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate (CID 54289520) is tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CCCCC1.
What is the InChIKey of tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate?
The InChIKey is GFSNCNWOKYPTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN3O5S/c1-22(2,3)31-21(28)26(16-5-4-6-17-26)20(27)24-12-7-13-25(15-14-24)32(29,30)19-10-8-18(23)9-11-19/h8-11H,4-7,12-17H2,1-3H3/q+1.
What are the key properties of tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate?
tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carbonyl]piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 54289520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).