1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

C17H22FN5O3S — CID 91025071

IUPAC1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(CNCS(=O)(=O)N(C)C)c2)cn1
InChIInChI=1S/C17H22FN5O3S/c1-12-4-5-15(10-20-12)22-17(24)21-14-6-7-16(18)13(8-14)9-19-11-27(25,26)23(2)3/h4-8,10,19H,9,11H2,1-3H3,(H2,21,22,24)
InChIKeyLVVJZESJIHQKNI-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.11
Rot. Bonds7

About 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 91025071) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID91025071
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC Name1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(CNCS(=O)(=O)N(C)C)c2)cn1
InChIInChI=1S/C17H22FN5O3S/c1-12-4-5-15(10-20-12)22-17(24)21-14-6-7-16(18)13(8-14)9-19-11-27(25,26)23(2)3/h4-8,10,19H,9,11H2,1-3H3,(H2,21,22,24)
InChIKeyLVVJZESJIHQKNI-UHFFFAOYSA-N
XLogP2.11
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
2-(2-fluorophenyl)-N-(6-methyl-3-pyridinyl)acetamide
CID 112532440
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
1-[[3-[4-[dimethylsulfamoyl(methyl)amino]piperidin-1-yl]-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 23659498
1-[2-(2-fluorophenyl)ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 108900164
1-(3-hydroxyphenyl)-3-(6-methyl-3-pyridinyl)urea
CID 108895931
1-(2,5-dichlorophenyl)-3-(6-methyl-3-pyridinyl)urea
CID 108886244
N-(3,4-difluorophenyl)-2-(6-methyl-3-pyridinyl)acetamide
CID 71940458
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
N-[(2,5-difluorophenyl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 60956581
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (CID 91025071) is 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2ccc(F)c(CNCS(=O)(=O)N(C)C)c2)cn1.
What is the InChIKey of 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is LVVJZESJIHQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c1-12-4-5-15(10-20-12)22-17(24)21-14-6-7-16(18)13(8-14)9-19-11-27(25,26)23(2)3/h4-8,10,19H,9,11H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 395.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylsulfamoylmethylamino)methyl]-4-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 91025071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).