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

C17H25BrN2O4S — CID 58901736

IUPACtert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C17H25BrN2O4S/c1-13-12-14(6-7-15(13)18)25(22,23)20-9-5-8-19(10-11-20)16(21)24-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyQBWQUFOMIBYCBV-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.39
Rot. Bonds2

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

tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 58901736) has the molecular formula C17H25BrN2O4S and a molecular weight of 433.37 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID58901736
Molecular FormulaC17H25BrN2O4S
Molecular Weight433.37 g/mol
Exact Mass432.07
IUPAC Nametert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C17H25BrN2O4S/c1-13-12-14(6-7-15(13)18)25(22,23)20-9-5-8-19(10-11-20)16(21)24-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyQBWQUFOMIBYCBV-UHFFFAOYSA-N
XLogP3.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
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1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
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tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
methyl 4-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 58901736) is tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1Br.
What is the InChIKey of tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is QBWQUFOMIBYCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4S/c1-13-12-14(6-7-15(13)18)25(22,23)20-9-5-8-19(10-11-20)16(21)24-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 433.37 g/mol, XLogP of 3.39, 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-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58901736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).