6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide

C28H22N4O4S — CID 122377977

IUPAC6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIInChI=1S/C28H22N4O4S/c1-37(34,35)23-11-6-10-21(18-23)31-28-29-16-15-26(32-28)36-22-13-14-24-19(17-22)7-5-12-25(24)27(33)30-20-8-3-2-4-9-20/h2-18H,1H3,(H,30,33)(H,29,31,32)
InChIKeyMNEHOCFSOJLZLO-UHFFFAOYSA-N
MW510.58 g/mol
LogP5.82
Rot. Bonds7

About 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide

6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide (PubChem CID 122377977) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
PubChem CID122377977
Molecular FormulaC28H22N4O4S
Molecular Weight510.58 g/mol
Exact Mass510.14
IUPAC Name6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIInChI=1S/C28H22N4O4S/c1-37(34,35)23-11-6-10-21(18-23)31-28-29-16-15-26(32-28)36-22-13-14-24-19(17-22)7-5-12-25(24)27(33)30-20-8-3-2-4-9-20/h2-18H,1H3,(H,30,33)(H,29,31,32)
InChIKeyMNEHOCFSOJLZLO-UHFFFAOYSA-N
XLogP5.82
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(methoxymethyl)pyrimidin-4-yl]oxy-N-(3-phenoxyphenyl)naphthalene-1-carboxamide
CID 23652869
N-(4-chlorophenyl)-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
CID 24824044
N-[6-[2-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]benzamide
CID 59813393
6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 67406449
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
N-(3-methoxyphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813351
3-methoxy-N-(3-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 9071032
6-[2-[3-[(2-aminoacetyl)amino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 59224752
2-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313540
N-(4-chlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide
CID 59813234
N-(4-tert-butylphenyl)-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23653203
N-(4-bromophenyl)-6-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)naphthalene-1-carboxamide
CID 59813514

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
The IUPAC name of 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide (CID 122377977) is 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide.
What is the SMILES notation for 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
The canonical SMILES for 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide is CS(=O)(=O)c1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1.
What is the InChIKey of 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
The InChIKey is MNEHOCFSOJLZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-37(34,35)23-11-6-10-21(18-23)31-28-29-16-15-26(32-28)36-22-13-14-24-19(17-22)7-5-12-25(24)27(33)30-20-8-3-2-4-9-20/h2-18H,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide is sourced from PubChem (CID 122377977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).