1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea

C18H21FN4O3S — CID 66610375

IUPAC1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
SMILESO=C(NCc1cncc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H21FN4O3S/c19-15-10-14(11-20-13-15)12-21-18(24)22-16-4-6-17(7-5-16)27(25,26)23-8-2-1-3-9-23/h4-7,10-11,13H,1-3,8-9,12H2,(H2,21,22,24)
InChIKeyCUVJNVXLKSFEEP-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.72
Rot. Bonds5

About 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea

1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea (PubChem CID 66610375) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
PubChem CID66610375
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
SMILESO=C(NCc1cncc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H21FN4O3S/c19-15-10-14(11-20-13-15)12-21-18(24)22-16-4-6-17(7-5-16)27(25,26)23-8-2-1-3-9-23/h4-7,10-11,13H,1-3,8-9,12H2,(H2,21,22,24)
InChIKeyCUVJNVXLKSFEEP-UHFFFAOYSA-N
XLogP2.72
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Torasemide
CID 41781
1-[4-(Piperidin-1-Ylsulfonyl)phenyl]-3-(Pyridin-3-Ylmethyl)thiourea
CID 2803102
1-[(6-Aminopyridin-3-Yl)methyl]-3-[4-(Phenylsulfonyl)phenyl]urea
CID 66610926
N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
N-[4-(piperidinosulfonyl)phenyl]-N'-(4-pyridylmethyl)thiourea
CID 2803101
N-[4-({4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}sulfonyl)phenyl]acetamide
CID 2740568
4-pyridin-2-yl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187640
N-(4-{[(3-pyridinylmethyl)amino]sulfonyl}phenyl)acetamide
CID 538491
1-(Pyridin-3-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 892011
{4-[(2-Pyridin-3-ylpiperidin-1-yl)sulfonyl]phenyl}amine
CID 2770922
1-[(4-Piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-3-ylurea
CID 51264526
1-[4-(Azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929243

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea?
The IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea (CID 66610375) is 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea?
The canonical SMILES for 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea is O=C(NCc1cncc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea?
The InChIKey is CUVJNVXLKSFEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c19-15-10-14(11-20-13-15)12-21-18(24)22-16-4-6-17(7-5-16)27(25,26)23-8-2-1-3-9-23/h4-7,10-11,13H,1-3,8-9,12H2,(H2,21,22,24).
What are the key properties of 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea?
1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea has a molecular weight of 392.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea is sourced from PubChem (CID 66610375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).