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

C28H30N2O8S2 — CID 124978677

IUPACbenzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccccc2C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O8S2/c1-39(33,34)24-11-13-25(14-12-24)40(35,36)29-27(31)26-10-6-5-9-23(26)17-22-18-30(15-16-37-19-22)28(32)38-20-21-7-3-2-4-8-21/h2-14,22H,15-20H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyLVTBUFDJZXEHGE-QFIPXVFZSA-N
MW586.69 g/mol
LogP3.04
Rot. Bonds8

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

benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 124978677) has the molecular formula C28H30N2O8S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID124978677
Molecular FormulaC28H30N2O8S2
Molecular Weight586.69 g/mol
Exact Mass586.14
IUPAC Namebenzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccccc2C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O8S2/c1-39(33,34)24-11-13-25(14-12-24)40(35,36)29-27(31)26-10-6-5-9-23(26)17-22-18-30(15-16-37-19-22)28(32)38-20-21-7-3-2-4-8-21/h2-14,22H,15-20H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyLVTBUFDJZXEHGE-QFIPXVFZSA-N
XLogP3.04
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 124947337
benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 110165956
4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
CID 124974025
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate
CID 164545661
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
CID 86324765
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate (CID 124978677) is benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate is CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccccc2C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is LVTBUFDJZXEHGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c1-39(33,34)24-11-13-25(14-12-24)40(35,36)29-27(31)26-10-6-5-9-23(26)17-22-18-30(15-16-37-19-22)28(32)38-20-21-7-3-2-4-8-21/h2-14,22H,15-20H2,1H3,(H,29,31)/t22-/m0/s1.
What are the key properties of benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 124978677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).