N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide

C23H25NO6S — CID 118060680

IUPACN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(C)(=O)=O
InChIInChI=1S/C23H25NO6S/c1-23(2)13-12-17-20(28-3)11-8-16(22(17)30-23)19(25)9-6-15-7-10-21(29-4)18(14-15)24-31(5,26)27/h6-14,24H,1-5H3/b9-6+
InChIKeyWYRISKZUZNEZLO-RMKNXTFCSA-N
MW443.52 g/mol
LogP4.16
Rot. Bonds7

About N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide

N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide (PubChem CID 118060680) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
PubChem CID118060680
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC NameN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(C)(=O)=O
InChIInChI=1S/C23H25NO6S/c1-23(2)13-12-17-20(28-3)11-8-16(22(17)30-23)19(25)9-6-15-7-10-21(29-4)18(14-15)24-31(5,26)27/h6-14,24H,1-5H3/b9-6+
InChIKeyWYRISKZUZNEZLO-RMKNXTFCSA-N
XLogP4.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide (CID 118060680) is N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is WYRISKZUZNEZLO-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-23(2)13-12-17-20(28-3)11-8-16(22(17)30-23)19(25)9-6-15-7-10-21(29-4)18(14-15)24-31(5,26)27/h6-14,24H,1-5H3/b9-6+.
What are the key properties of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 443.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 118060680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).