[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate

C27H34N2O7S — CID 67771787

IUPAC[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate
SMILESCCC[C@H]1C(=O)NC(COC(C)=O)(COC(C)=O)Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H34N2O7S/c1-5-8-25-26(32)28-27(17-35-20(3)30,18-36-21(4)31)15-22-9-6-7-10-23(22)16-29(25)37(33,34)24-13-11-19(2)12-14-24/h6-7,9-14,25H,5,8,15-18H2,1-4H3,(H,28,32)/t25-/m0/s1
InChIKeyXVRJYWTVEOKYLL-VWLOTQADSA-N
MW530.64 g/mol
LogP2.89
Rot. Bonds8

About [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate

[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate (PubChem CID 67771787) has the molecular formula C27H34N2O7S and a molecular weight of 530.64 g/mol. Its IUPAC name is [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate
PubChem CID67771787
Molecular FormulaC27H34N2O7S
Molecular Weight530.64 g/mol
Exact Mass530.21
IUPAC Name[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate
SMILESCCC[C@H]1C(=O)NC(COC(C)=O)(COC(C)=O)Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H34N2O7S/c1-5-8-25-26(32)28-27(17-35-20(3)30,18-36-21(4)31)15-22-9-6-7-10-23(22)16-29(25)37(33,34)24-13-11-19(2)12-14-24/h6-7,9-14,25H,5,8,15-18H2,1-4H3,(H,28,32)/t25-/m0/s1
InChIKeyXVRJYWTVEOKYLL-VWLOTQADSA-N
XLogP2.89
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole
CID 134854387
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
CID 10500564
ethyl 1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242785
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate?
The IUPAC name of [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate (CID 67771787) is [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate.
What is the SMILES notation for [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate?
The canonical SMILES for [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate is CCC[C@H]1C(=O)NC(COC(C)=O)(COC(C)=O)Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate?
The InChIKey is XVRJYWTVEOKYLL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N2O7S/c1-5-8-25-26(32)28-27(17-35-20(3)30,18-36-21(4)31)15-22-9-6-7-10-23(22)16-29(25)37(33,34)24-13-11-19(2)12-14-24/h6-7,9-14,25H,5,8,15-18H2,1-4H3,(H,28,32)/t25-/m0/s1.
What are the key properties of [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate?
[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate has a molecular weight of 530.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate is sourced from PubChem (CID 67771787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).