N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide

C17H22N2O5S — CID 118879980

IUPACN-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1C/C=C/CCC(=O)NC(c2ccccc2)COC1=O
InChIInChI=1S/C17H22N2O5S/c1-25(22,23)19-14-10-6-3-7-11-16(20)18-15(12-24-17(14)21)13-8-4-2-5-9-13/h2-6,8-9,14-15,19H,7,10-12H2,1H3,(H,18,20)/b6-3+/t14-,15?/m1/s1
InChIKeyQWVZBBNEQJSOFA-KJDDEMGPSA-N
MW366.44 g/mol
LogP1.04
Rot. Bonds3

About N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide

N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide (PubChem CID 118879980) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide
PubChem CID118879980
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC NameN-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1C/C=C/CCC(=O)NC(c2ccccc2)COC1=O
InChIInChI=1S/C17H22N2O5S/c1-25(22,23)19-14-10-6-3-7-11-16(20)18-15(12-24-17(14)21)13-8-4-2-5-9-13/h2-6,8-9,14-15,19H,7,10-12H2,1H3,(H,18,20)/b6-3+/t14-,15?/m1/s1
InChIKeyQWVZBBNEQJSOFA-KJDDEMGPSA-N
XLogP1.04
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide with MolForge

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Related Compounds

[(1-Phenylethyl)carbamoyl]methyl 2-(2-phenylethenesulfonamido)acetate
CID 16332908
tert-butyl 2-((3R,11S,E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl)acetate
CID 67311782
N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester
CID 11723227
methyl (2S)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate
CID 44142173
Ethyl 2-acetamido-2-phenylacetate
CID 10149122
N-((3R,11R,E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl)acetamide
CID 70680404
(3R,11R,E)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 71454801
methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate
CID 24762010
ethyl (2S)-2-acetamido-2-phenylacetate
CID 14420202
methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate
CID 42628462
2-[(3R,6S,8Z)-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201776
methyl (2R)-2-[2-(benzylamino)ethylsulfonyl-prop-2-enylamino]-3-methylbutanoate
CID 90662111

Frequently Asked Questions

What is the IUPAC name of N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
The IUPAC name of N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide (CID 118879980) is N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide.
What is the SMILES notation for N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
The canonical SMILES for N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1C/C=C/CCC(=O)NC(c2ccccc2)COC1=O.
What is the InChIKey of N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
The InChIKey is QWVZBBNEQJSOFA-KJDDEMGPSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-25(22,23)19-14-10-6-3-7-11-16(20)18-15(12-24-17(14)21)13-8-4-2-5-9-13/h2-6,8-9,14-15,19H,7,10-12H2,1H3,(H,18,20)/b6-3+/t14-,15?/m1/s1.
What are the key properties of N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide has a molecular weight of 366.44 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide is sourced from PubChem (CID 118879980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).