5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine

C23H25N3O4S — CID 68822014

IUPAC5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine
SMILESCCN(CC)C(=O)c1cccc(CN(c2ccc(Oc3ccccc3)nc2)S(=O)O)c1
InChIInChI=1S/C23H25N3O4S/c1-3-25(4-2)23(27)19-10-8-9-18(15-19)17-26(31(28)29)20-13-14-22(24-16-20)30-21-11-6-5-7-12-21/h5-16H,3-4,17H2,1-2H3,(H,28,29)
InChIKeyPOQAIIMTBSAMKA-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.50
Rot. Bonds9

About 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine

5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine (PubChem CID 68822014) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine.

Molecular Properties

Compound Name5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine
PubChem CID68822014
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine
SMILESCCN(CC)C(=O)c1cccc(CN(c2ccc(Oc3ccccc3)nc2)S(=O)O)c1
InChIInChI=1S/C23H25N3O4S/c1-3-25(4-2)23(27)19-10-8-9-18(15-19)17-26(31(28)29)20-13-14-22(24-16-20)30-21-11-6-5-7-12-21/h5-16H,3-4,17H2,1-2H3,(H,28,29)
InChIKeyPOQAIIMTBSAMKA-UHFFFAOYSA-N
XLogP4.50
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-hydroxy-2-methylpropyl)-6-phenoxypyridine-3-carboxamide
CID 111596072
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-6-phenoxypyridine-3-carboxamide
CID 87002374
2-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinatoamino]thiophene
CID 68822740
N-ethyl-N-phenyl-3-pyridin-2-yloxybenzamide
CID 90596664
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
N-methyl-6-phenoxy-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 87002105
1,1-diethyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]urea
CID 60610934
N-(furan-2-ylmethyl)-N-[(3-phenoxyphenyl)methyl]benzamide
CID 42705565
N-benzyl-3-[(2-chlorophenyl)methoxy]-N-ethylbenzamide
CID 100750102
N-(2-methoxyethyl)-N-(2-methylpropyl)-6-phenoxypyridine-3-carboxamide
CID 78888942
2-[[3-[(4-methylphenyl)carbamoyl]phenyl]methyl-sulfinoamino]naphthalene
CID 68825631

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine?
The IUPAC name of 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine (CID 68822014) is 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine.
What is the SMILES notation for 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine?
The canonical SMILES for 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine is CCN(CC)C(=O)c1cccc(CN(c2ccc(Oc3ccccc3)nc2)S(=O)O)c1.
What is the InChIKey of 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine?
The InChIKey is POQAIIMTBSAMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-25(4-2)23(27)19-10-8-9-18(15-19)17-26(31(28)29)20-13-14-22(24-16-20)30-21-11-6-5-7-12-21/h5-16H,3-4,17H2,1-2H3,(H,28,29).
What are the key properties of 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine?
5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine has a molecular weight of 439.54 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(diethylcarbamoyl)phenyl]methyl-sulfinoamino]-2-phenoxypyridine is sourced from PubChem (CID 68822014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).