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

C17H22N2O5S — CID 86714794

IUPACN-[(3R,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)N[C@H](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-PUZFDUQFSA-N
MW366.44 g/mol
LogP1.04
Rot. Bonds3

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

N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide (PubChem CID 86714794) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide
PubChem CID86714794
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC NameN-[(3R,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)N[C@H](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-PUZFDUQFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
The IUPAC name of N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide (CID 86714794) is N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,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)N[C@H](c2ccccc2)COC1=O.
What is the InChIKey of N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
The InChIKey is QWVZBBNEQJSOFA-PUZFDUQFSA-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-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide?
N-[(3R,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-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]methanesulfonamide is sourced from PubChem (CID 86714794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).