3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid

C29H23FN2O5S — CID 54083461

IUPAC3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNS(=O)(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)c(F)c1
InChIInChI=1S/C29H23FN2O5S/c30-27-17-22(29(33)34)6-5-20(27)13-14-31-38(35,36)26-12-9-19-8-11-25(15-23(19)16-26)37-18-24-10-7-21-3-1-2-4-28(21)32-24/h1-12,15-17,31H,13-14,18H2,(H,33,34)
InChIKeyMOTNVPXLEZZGBV-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.33
Rot. Bonds9

About 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid

3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid (PubChem CID 54083461) has the molecular formula C29H23FN2O5S and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
PubChem CID54083461
Molecular FormulaC29H23FN2O5S
Molecular Weight530.58 g/mol
Exact Mass530.13
IUPAC Name3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNS(=O)(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)c(F)c1
InChIInChI=1S/C29H23FN2O5S/c30-27-17-22(29(33)34)6-5-20(27)13-14-31-38(35,36)26-12-9-19-8-11-25(15-23(19)16-26)37-18-24-10-7-21-3-1-2-4-28(21)32-24/h1-12,15-17,31H,13-14,18H2,(H,33,34)
InChIKeyMOTNVPXLEZZGBV-UHFFFAOYSA-N
XLogP5.33
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
CID 10075131
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate
CID 69110498
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid
CID 69253282
quinolin-2-ylmethyl 2-fluoro-4-(quinolin-2-ylmethoxy)benzoate
CID 68576822
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid
CID 53329774
[6-methyl-6-[1-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]cyclohexa-2,4-dien-1-yl] acetate
CID 67678401
3-fluoro-4-(quinolin-2-ylmethyl)phenol
CID 83129838

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid (CID 54083461) is 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid is O=C(O)c1ccc(CCNS(=O)(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid?
The InChIKey is MOTNVPXLEZZGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O5S/c30-27-17-22(29(33)34)6-5-20(27)13-14-31-38(35,36)26-12-9-19-8-11-25(15-23(19)16-26)37-18-24-10-7-21-3-1-2-4-28(21)32-24/h1-12,15-17,31H,13-14,18H2,(H,33,34).
What are the key properties of 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid?
3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid has a molecular weight of 530.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid is sourced from PubChem (CID 54083461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).