benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate

C27H27BrN2O6S — CID 124947337

IUPACbenzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESO=C(NS(=O)(=O)c1ccccc1Br)c1ccc(C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27BrN2O6S/c28-24-8-4-5-9-25(24)37(33,34)29-26(31)23-12-10-20(11-13-23)16-22-17-30(14-15-35-18-22)27(32)36-19-21-6-2-1-3-7-21/h1-13,22H,14-19H2,(H,29,31)/t22-/m0/s1
InChIKeyCFAMVOPVMYYJMB-QFIPXVFZSA-N
MW587.49 g/mol
LogP4.40
Rot. Bonds7

About benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate

benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 124947337) has the molecular formula C27H27BrN2O6S and a molecular weight of 587.49 g/mol. Its IUPAC name is benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID124947337
Molecular FormulaC27H27BrN2O6S
Molecular Weight587.49 g/mol
Exact Mass586.08
IUPAC Namebenzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESO=C(NS(=O)(=O)c1ccccc1Br)c1ccc(C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27BrN2O6S/c28-24-8-4-5-9-25(24)37(33,34)29-26(31)23-12-10-20(11-13-23)16-22-17-30(14-15-35-18-22)27(32)36-19-21-6-2-1-3-7-21/h1-13,22H,14-19H2,(H,29,31)/t22-/m0/s1
InChIKeyCFAMVOPVMYYJMB-QFIPXVFZSA-N
XLogP4.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
CID 124974025
benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 110165956
benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 124978677
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
CID 102604379
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
(4-phenylphenyl)methyl (2R)-2-[[(4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 58933856
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
2-[(6S)-6-benzyl-1,4-oxazepan-4-yl]acetamide
CID 124942878

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate (CID 124947337) is benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate is O=C(NS(=O)(=O)c1ccccc1Br)c1ccc(C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is CFAMVOPVMYYJMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27BrN2O6S/c28-24-8-4-5-9-25(24)37(33,34)29-26(31)23-12-10-20(11-13-23)16-22-17-30(14-15-35-18-22)27(32)36-19-21-6-2-1-3-7-21/h1-13,22H,14-19H2,(H,29,31)/t22-/m0/s1.
What are the key properties of benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 587.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 124947337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).