[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate

C18H13BrNO6S- — CID 51386880

IUPAC[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate
SMILESCOc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OS(=O)(=O)[O-]
InChIInChI=1S/C18H14BrNO6S/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H,22,23,24)/p-1
InChIKeyCMCVVKFDSKVNOX-UHFFFAOYSA-M
MW451.27 g/mol
LogP3.70
Rot. Bonds5

About [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate

[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate (PubChem CID 51386880) has the molecular formula C18H13BrNO6S- and a molecular weight of 451.27 g/mol. Its IUPAC name is [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate.

Molecular Properties

Compound Name[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate
PubChem CID51386880
Molecular FormulaC18H13BrNO6S-
Molecular Weight451.27 g/mol
Exact Mass449.97
IUPAC Name[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate
SMILESCOc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OS(=O)(=O)[O-]
InChIInChI=1S/C18H14BrNO6S/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H,22,23,24)/p-1
InChIKeyCMCVVKFDSKVNOX-UHFFFAOYSA-M
XLogP3.70
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 131880000
CID 131880000
7-bromo-N-(2-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxamide
CID 3524093
3-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 125463012
3-[(2S,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 98046988
2-bromo-N-(2-methoxyphenyl)benzamide
CID 676344
3-methoxy-N-[5-[(3-methoxynaphthalene-2-carbonyl)amino]naphthalen-1-yl]naphthalene-2-carboxamide
CID 5082580
7-bromo-N-(2-methoxyphenyl)-3-phenylmethoxynaphthalene-2-carboxamide;7-bromo-N-(2-methoxyphenyl)-3-prop-2-enoxynaphthalene-2-carboxamide;N-(3-hydroxynaphthalen-2-yl)-2-methoxybenzamide
CID 157466359
5-bromo-N-(2-chlorophenyl)-2-methoxybenzamide
CID 1121307
3,5-dibromo-2-methoxy-N-(2-methoxyphenyl)benzamide
CID 3948715
5-bromo-2-methoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17094328
N-[2-[(4-bromophenyl)sulfonylamino]phenyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 10578108
5-bromo-2-methoxy-N-(2-methoxyphenyl)-3-methylbenzamide
CID 3550371

Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate?
The IUPAC name of [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate (CID 51386880) is [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate.
What is the SMILES notation for [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate?
The canonical SMILES for [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate is COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OS(=O)(=O)[O-].
What is the InChIKey of [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate?
The InChIKey is CMCVVKFDSKVNOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14BrNO6S/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H,22,23,24)/p-1.
What are the key properties of [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate?
[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate has a molecular weight of 451.27 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] sulfate is sourced from PubChem (CID 51386880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).