1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea

C17H21FN4O4S — CID 67036695

IUPAC1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea
SMILESCCS(=O)(=O)CNCCOc1cc(F)cc(NC(=O)Nc2cccnc2)c1
InChIInChI=1S/C17H21FN4O4S/c1-2-27(24,25)12-20-6-7-26-16-9-13(18)8-15(10-16)22-17(23)21-14-4-3-5-19-11-14/h3-5,8-11,20H,2,6-7,12H2,1H3,(H2,21,22,23)
InChIKeyLRNXUADUIKBVJV-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.23
Rot. Bonds9

About 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea

1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea (PubChem CID 67036695) has the molecular formula C17H21FN4O4S and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea
PubChem CID67036695
Molecular FormulaC17H21FN4O4S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea
SMILESCCS(=O)(=O)CNCCOc1cc(F)cc(NC(=O)Nc2cccnc2)c1
InChIInChI=1S/C17H21FN4O4S/c1-2-27(24,25)12-20-6-7-26-16-9-13(18)8-15(10-16)22-17(23)21-14-4-3-5-19-11-14/h3-5,8-11,20H,2,6-7,12H2,1H3,(H2,21,22,23)
InChIKeyLRNXUADUIKBVJV-UHFFFAOYSA-N
XLogP2.23
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenoxy]propoxy]acetamide
CID 91489253
1-[3-[[ethylsulfonyl(methyl)amino]methyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 91571266
1-[2-(2-fluorophenoxy)ethyl]-3-pyridin-3-ylurea
CID 18101867
N-[2-(3,5-difluorophenoxy)ethyl]pyridine-3-carboxamide
CID 110481998
1-[3-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 11551861
1-(4-fluoro-2-methylphenyl)-3-pyridin-3-ylurea
CID 47126026
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
1-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-3-pyridin-3-ylurea
CID 59508979
1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 51037834
2-[4-(pyridin-3-ylcarbamoylamino)phenoxy]acetic acid
CID 63773250
2-(3,5-dichlorophenoxy)-N-pyridin-3-ylacetamide
CID 75422770
1-(3,4-difluorophenyl)-3-pyridin-3-ylurea
CID 24535904

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea (CID 67036695) is 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea is CCS(=O)(=O)CNCCOc1cc(F)cc(NC(=O)Nc2cccnc2)c1.
What is the InChIKey of 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
The InChIKey is LRNXUADUIKBVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4S/c1-2-27(24,25)12-20-6-7-26-16-9-13(18)8-15(10-16)22-17(23)21-14-4-3-5-19-11-14/h3-5,8-11,20H,2,6-7,12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea has a molecular weight of 396.44 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 67036695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).