[N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium

C25H26Cl2N3O5S+ — CID 143878829

IUPAC[N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium
SMILES[H]/N=C(\N=C(/C)[OH2+])c1ccc2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2c1
InChIInChI=1S/C25H25Cl2N3O5S/c1-15(31)29-24(28)17-6-5-16-7-8-21(10-18(16)9-17)30(14-23(32)35-25(2,3)4)36(33,34)22-12-19(26)11-20(27)13-22/h5-13H,14H2,1-4H3,(H2,28,29,31)/p+1
InChIKeyBUEJZIAJIZAALY-UHFFFAOYSA-O
MW551.47 g/mol
LogP5.15
Rot. Bonds6

About [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium

[N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium (PubChem CID 143878829) has the molecular formula C25H26Cl2N3O5S+ and a molecular weight of 551.47 g/mol. Its IUPAC name is [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium.

Molecular Properties

Compound Name[N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium
PubChem CID143878829
Molecular FormulaC25H26Cl2N3O5S+
Molecular Weight551.47 g/mol
Exact Mass550.10
IUPAC Name[N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium
SMILES[H]/N=C(\N=C(/C)[OH2+])c1ccc2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2c1
InChIInChI=1S/C25H25Cl2N3O5S/c1-15(31)29-24(28)17-6-5-16-7-8-21(10-18(16)9-17)30(14-23(32)35-25(2,3)4)36(33,34)22-12-19(26)11-20(27)13-22/h5-13H,14H2,1-4H3,(H2,28,29,31)/p+1
InChIKeyBUEJZIAJIZAALY-UHFFFAOYSA-O
XLogP5.15
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
tert-butyl 2-[[1-(5-acetylthiophen-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59277345
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
CID 145476753
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997
tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334910
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate
CID 59276783
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(hydroxymethyl)pyridazin-3-yl]indol-5-yl]amino]acetate
CID 70899108
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate
CID 59277293

Frequently Asked Questions

What is the IUPAC name of [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium?
The IUPAC name of [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium (CID 143878829) is [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium.
What is the SMILES notation for [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium?
The canonical SMILES for [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium is [H]/N=C(\N=C(/C)[OH2+])c1ccc2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2c1.
What is the InChIKey of [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium?
The InChIKey is BUEJZIAJIZAALY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25Cl2N3O5S/c1-15(31)29-24(28)17-6-5-16-7-8-21(10-18(16)9-17)30(14-23(32)35-25(2,3)4)36(33,34)22-12-19(26)11-20(27)13-22/h5-13H,14H2,1-4H3,(H2,28,29,31)/p+1.
What are the key properties of [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium?
[N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium has a molecular weight of 551.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium is sourced from PubChem (CID 143878829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).