3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide

C26H21F3N2O5S — CID 18444312

IUPAC3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C26H21F3N2O5S/c27-26(28,29)19-2-1-3-22(15-19)37(35,36)31-20-7-4-16(5-8-20)10-11-30-25(34)23-13-18-12-21(32)9-6-17(18)14-24(23)33/h1-9,12-15,31-33H,10-11H2,(H,30,34)
InChIKeyFQWIKSOIQKEKSD-UHFFFAOYSA-N
MW530.52 g/mol
LogP5.04
Rot. Bonds7

About 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide

3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide (PubChem CID 18444312) has the molecular formula C26H21F3N2O5S and a molecular weight of 530.52 g/mol. Its IUPAC name is 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
PubChem CID18444312
Molecular FormulaC26H21F3N2O5S
Molecular Weight530.52 g/mol
Exact Mass530.11
IUPAC Name3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C26H21F3N2O5S/c27-26(28,29)19-2-1-3-22(15-19)37(35,36)31-20-7-4-16(5-8-20)10-11-30-25(34)23-13-18-12-21(32)9-6-17(18)14-24(23)33/h1-9,12-15,31-33H,10-11H2,(H,30,34)
InChIKeyFQWIKSOIQKEKSD-UHFFFAOYSA-N
XLogP5.04
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
CID 18444315
4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
CID 174539218
3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide
CID 87938249
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
N-[(4-methoxyphenyl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 17474210
N-benzyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2548502
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
N-[2-(diethylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 3691485
3-[(4-methoxyphenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 18108709
N-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 78843246
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide (CID 18444312) is 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide is O=C(NCCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
The InChIKey is FQWIKSOIQKEKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5S/c27-26(28,29)19-2-1-3-22(15-19)37(35,36)31-20-7-4-16(5-8-20)10-11-30-25(34)23-13-18-12-21(32)9-6-17(18)14-24(23)33/h1-9,12-15,31-33H,10-11H2,(H,30,34).
What are the key properties of 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide?
3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide has a molecular weight of 530.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18444312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).