ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

C28H31N3O6S — CID 156749792

IUPACethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc2c1O.CC
InChIInChI=1S/C26H25N3O6S.C2H6/c1-5-8-16-15(2)11-12-21(30)23(16)19-13-20(17-9-6-7-10-18(17)24(19)31)27-36(34,35)22-14-28(3)26(33)29(4)25(22)32;1-2/h5-14,27,30-31H,1-4H3;1-2H3/b8-5-;
InChIKeyMVDVUQZOEJQVFK-HGKIGUAWSA-N
MW537.64 g/mol
LogP4.48
Rot. Bonds5

About ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 156749792) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound Nameethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID156749792
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Nameethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc2c1O.CC
InChIInChI=1S/C26H25N3O6S.C2H6/c1-5-8-16-15(2)11-12-21(30)23(16)19-13-20(17-9-6-7-10-18(17)24(19)31)27-36(34,35)22-14-28(3)26(33)29(4)25(22)32;1-2/h5-14,27,30-31H,1-4H3;1-2H3/b8-5-;
InChIKeyMVDVUQZOEJQVFK-HGKIGUAWSA-N
XLogP4.48
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (CID 156749792) is ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is C/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc2c1O.CC.
What is the InChIKey of ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is MVDVUQZOEJQVFK-HGKIGUAWSA-N. The full InChI is InChI=1S/C26H25N3O6S.C2H6/c1-5-8-16-15(2)11-12-21(30)23(16)19-13-20(17-9-6-7-10-18(17)24(19)31)27-36(34,35)22-14-28(3)26(33)29(4)25(22)32;1-2/h5-14,27,30-31H,1-4H3;1-2H3/b8-5-;.
What are the key properties of ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 537.64 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 156749792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).