3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid

C17H11F2NO4S — CID 139946871

IUPAC3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)c2ccccc2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H11F2NO4S/c18-12-5-11(6-13(19)8-12)17(21)20-14-7-10-3-1-2-4-15(10)16(9-14)25(22,23)24/h1-9H,(H,20,21)(H,22,23,24)
InChIKeyMRDNCKSYFLXMKX-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.62
Rot. Bonds3

About 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid

3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid (PubChem CID 139946871) has the molecular formula C17H11F2NO4S and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid
PubChem CID139946871
Molecular FormulaC17H11F2NO4S
Molecular Weight363.34 g/mol
Exact Mass363.04
IUPAC Name3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)c2ccccc2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H11F2NO4S/c18-12-5-11(6-13(19)8-12)17(21)20-14-7-10-3-1-2-4-15(10)16(9-14)25(22,23)24/h1-9H,(H,20,21)(H,22,23,24)
InChIKeyMRDNCKSYFLXMKX-UHFFFAOYSA-N
XLogP3.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21053518
6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 88804635
3,5-difluoro-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 24638196
5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031705
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid
CID 139946863
N-(3,5-dibromo-4-hydroxyphenyl)-3,5-difluorobenzamide
CID 25224306
3,5-difluoro-N-(4-methylphenyl)benzamide
CID 2111363
3,5-difluoro-N-(2-hydroxyphenyl)benzamide
CID 17396762
3,5-difluoro-N-(4-iodophenyl)benzamide
CID 3874548
N-(3-bromophenyl)-3,5-difluorobenzamide
CID 3660841
3,5-difluoro-N-quinolin-2-ylbenzamide
CID 51193516

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid (CID 139946871) is 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid is O=C(Nc1cc(S(=O)(=O)O)c2ccccc2c1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid?
The InChIKey is MRDNCKSYFLXMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO4S/c18-12-5-11(6-13(19)8-12)17(21)20-14-7-10-3-1-2-4-15(10)16(9-14)25(22,23)24/h1-9H,(H,20,21)(H,22,23,24).
What are the key properties of 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid?
3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 363.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 139946871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).