1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

C20H20N4O3S — CID 165103668

IUPAC1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIInChI=1S/C20H20N4O3S/c25-20(23-15-16-4-3-11-21-14-16)24-18-6-8-19(9-7-18)28(26,27)13-10-17-5-1-2-12-22-17/h1-9,11-12,14H,10,13,15H2,(H2,23,24,25)
InChIKeyYTQOPCSOSDUQGW-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 165103668) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID165103668
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIInChI=1S/C20H20N4O3S/c25-20(23-15-16-4-3-11-21-14-16)24-18-6-8-19(9-7-18)28(26,27)13-10-17-5-1-2-12-22-17/h1-9,11-12,14H,10,13,15H2,(H2,23,24,25)
InChIKeyYTQOPCSOSDUQGW-UHFFFAOYSA-N
XLogP2.81
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
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1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
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1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149139139
1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
1-[4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 160624741
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 161238203
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 165103668) is 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)CCc2ccccn2)cc1.
What is the InChIKey of 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is YTQOPCSOSDUQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-20(23-15-16-4-3-11-21-14-16)24-18-6-8-19(9-7-18)28(26,27)13-10-17-5-1-2-12-22-17/h1-9,11-12,14H,10,13,15H2,(H2,23,24,25).
What are the key properties of 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 396.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 165103668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).