benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate

C28H29ClN2O6S — CID 110165956

IUPACbenzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)c1cccc(CC2COCCN(C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C28H29ClN2O6S/c1-20-25(29)11-6-12-26(20)38(34,35)30-27(32)24-10-5-9-22(16-24)15-23-17-31(13-14-36-18-23)28(33)37-19-21-7-3-2-4-8-21/h2-12,16,23H,13-15,17-19H2,1H3,(H,30,32)
InChIKeyJUGHBOSXOMDIRQ-UHFFFAOYSA-N
MW557.07 g/mol
LogP4.59
Rot. Bonds7

About benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate

benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 110165956) has the molecular formula C28H29ClN2O6S and a molecular weight of 557.07 g/mol. Its IUPAC name is benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID110165956
Molecular FormulaC28H29ClN2O6S
Molecular Weight557.07 g/mol
Exact Mass556.14
IUPAC Namebenzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)c1cccc(CC2COCCN(C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C28H29ClN2O6S/c1-20-25(29)11-6-12-26(20)38(34,35)30-27(32)24-10-5-9-22(16-24)15-23-17-31(13-14-36-18-23)28(33)37-19-21-7-3-2-4-8-21/h2-12,16,23H,13-15,17-19H2,1H3,(H,30,32)
InChIKeyJUGHBOSXOMDIRQ-UHFFFAOYSA-N
XLogP4.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 124947337
benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 124978677
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
N-(3-chloro-2-methylphenyl)sulfonyl-3-(pyrazol-1-ylmethyl)benzamide
CID 110166691
(2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide
CID 124943947
[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 143322554
(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
CID 102604379
benzyl (2S)-2-[(1R)-1-(benzylamino)ethyl]morpholine-4-carboxylate
CID 97353124
benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
benzyl (2R)-2-[(1S)-1-[(2-methyl-2-morpholin-4-ylpropyl)amino]ethyl]morpholine-4-carboxylate
CID 97353129
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate (CID 110165956) is benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate is Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1cccc(CC2COCCN(C(=O)OCc3ccccc3)C2)c1.
What is the InChIKey of benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is JUGHBOSXOMDIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O6S/c1-20-25(29)11-6-12-26(20)38(34,35)30-27(32)24-10-5-9-22(16-24)15-23-17-31(13-14-36-18-23)28(33)37-19-21-7-3-2-4-8-21/h2-12,16,23H,13-15,17-19H2,1H3,(H,30,32).
What are the key properties of benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate?
benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 557.07 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 110165956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).