sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide

C29H32N3NaO7S — CID 59544566

IUPACsodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
SMILESCc1cc(OCCCNS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1C.[Na+]
InChIInChI=1S/C29H33N3O7S.Na/c1-19-15-25(37-14-6-13-30-40(4,35)36)16-20(2)27(19)26-8-5-7-23(21(26)3)18-38-24-11-9-22(10-12-24)17-32-28(33)31-29(34)39-32;/h5,7-12,15-16,30H,6,13-14,17-18H2,1-4H3,(H,31,33,34);/q;+1/p-1
InChIKeyFDUILUBDFFUIKM-UHFFFAOYSA-M
MW589.65 g/mol
LogP0.30
Rot. Bonds12

About sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide

sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide (PubChem CID 59544566) has the molecular formula C29H32N3NaO7S and a molecular weight of 589.65 g/mol. Its IUPAC name is sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide.

Molecular Properties

Compound Namesodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
PubChem CID59544566
Molecular FormulaC29H32N3NaO7S
Molecular Weight589.65 g/mol
Exact Mass589.19
IUPAC Namesodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
SMILESCc1cc(OCCCNS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1C.[Na+]
InChIInChI=1S/C29H33N3O7S.Na/c1-19-15-25(37-14-6-13-30-40(4,35)36)16-20(2)27(19)26-8-5-7-23(21(26)3)18-38-24-11-9-22(10-12-24)17-32-28(33)31-29(34)39-32;/h5,7-12,15-16,30H,6,13-14,17-18H2,1-4H3,(H,31,33,34);/q;+1/p-1
InChIKeyFDUILUBDFFUIKM-UHFFFAOYSA-M
XLogP0.30
TPSA130.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide with MolForge

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Related Compounds

sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544258
sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544486
sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544387
2-[[4-[[3-[6-(2-hydroxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544524
N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
CID 118398659
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934
2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 25270523
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 89039088
sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725827
5-[4-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67986881
2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544465

Frequently Asked Questions

What is the IUPAC name of sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
The IUPAC name of sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide (CID 59544566) is sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide.
What is the SMILES notation for sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
The canonical SMILES for sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide is Cc1cc(OCCCNS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1C.[Na+].
What is the InChIKey of sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
The InChIKey is FDUILUBDFFUIKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N3O7S.Na/c1-19-15-25(37-14-6-13-30-40(4,35)36)16-20(2)27(19)26-8-5-7-23(21(26)3)18-38-24-11-9-22(10-12-24)17-32-28(33)31-29(34)39-32;/h5,7-12,15-16,30H,6,13-14,17-18H2,1-4H3,(H,31,33,34);/q;+1/p-1.
What are the key properties of sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide has a molecular weight of 589.65 g/mol, XLogP of 0.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide is sourced from PubChem (CID 59544566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).