6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid

C27H24N2O4S — CID 54239564

IUPAC6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCCC=C(c1cccnc1)c1cccc(NS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C27H24N2O4S/c30-27(31)16-4-3-13-24(22-11-7-17-28-19-22)21-10-5-12-23(18-21)29-34(32,33)26-15-6-9-20-8-1-2-14-25(20)26/h1-2,5-15,17-19,29H,3-4,16H2,(H,30,31)
InChIKeyQPAPSPQTEGOBJW-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.72
Rot. Bonds9

About 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 54239564) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID54239564
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCCC=C(c1cccnc1)c1cccc(NS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C27H24N2O4S/c30-27(31)16-4-3-13-24(22-11-7-17-28-19-22)21-10-5-12-23(18-21)29-34(32,33)26-15-6-9-20-8-1-2-14-25(20)26/h1-2,5-15,17-19,29H,3-4,16H2,(H,30,31)
InChIKeyQPAPSPQTEGOBJW-UHFFFAOYSA-N
XLogP5.72
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54173583
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609
(Z)-6-[4-[(4-methylphenyl)sulfonylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099582
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
8-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-8-pyridin-3-yloct-7-enoic acid
CID 57268349
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984
6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54468032
(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 177497337
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026

Frequently Asked Questions

What is the IUPAC name of 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 54239564) is 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCCC=C(c1cccnc1)c1cccc(NS(=O)(=O)c2cccc3ccccc23)c1.
What is the InChIKey of 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is QPAPSPQTEGOBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-27(31)16-4-3-13-24(22-11-7-17-28-19-22)21-10-5-12-23(18-21)29-34(32,33)26-15-6-9-20-8-1-2-14-25(20)26/h1-2,5-15,17-19,29H,3-4,16H2,(H,30,31).
What are the key properties of 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 472.57 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 54239564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).