barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)

C30H28BaN2O10S2 — CID 45049422

IUPACbarium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)
SMILESCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Ba+2]
InChIInChI=1S/2C15H15NO5S.Ba/c2*1-21-13-6-2-11(3-7-13)10-15(17)16-12-4-8-14(9-5-12)22(18,19)20;/h2*2-9H,10H2,1H3,(H,16,17)(H,18,19,20);/q;;+2/p-2
InChIKeyRCOKQUMOODNKFT-UHFFFAOYSA-L
MW778.02 g/mol
LogP3.18
Rot. Bonds10

About barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)

barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate) (PubChem CID 45049422) has the molecular formula C30H28BaN2O10S2 and a molecular weight of 778.02 g/mol. Its IUPAC name is barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)
PubChem CID45049422
Molecular FormulaC30H28BaN2O10S2
Molecular Weight778.02 g/mol
Exact Mass778.02
IUPAC Namebarium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)
SMILESCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Ba+2]
InChIInChI=1S/2C15H15NO5S.Ba/c2*1-21-13-6-2-11(3-7-13)10-15(17)16-12-4-8-14(9-5-12)22(18,19)20;/h2*2-9H,10H2,1H3,(H,16,17)(H,18,19,20);/q;;+2/p-2
InChIKeyRCOKQUMOODNKFT-UHFFFAOYSA-L
XLogP3.18
TPSA191.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.02
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 92673900
2-(4-methoxyphenyl)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929851
2-(4-methoxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2597985
N-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]butanamide
CID 17202461
N-[4-(2-aminoethyl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 28754535
N-[4-(2-chloroethyl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 114299189
N-(4-methoxyphenyl)-2-pyridin-4-ylacetamide
CID 110697333
N-[2-(4-methoxyanilino)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 112998708
2-(4-methoxyphenyl)-N-pyridin-4-ylacetamide
CID 4228325
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)?
The IUPAC name of barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate) (CID 45049422) is barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate).
What is the SMILES notation for barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)?
The canonical SMILES for barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate) is COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)?
The InChIKey is RCOKQUMOODNKFT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H15NO5S.Ba/c2*1-21-13-6-2-11(3-7-13)10-15(17)16-12-4-8-14(9-5-12)22(18,19)20;/h2*2-9H,10H2,1H3,(H,16,17)(H,18,19,20);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)?
barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate) has a molecular weight of 778.02 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate) is sourced from PubChem (CID 45049422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).