1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea

C16H19N3O3S — CID 94028539

IUPAC1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccc(S(C)(=O)=O)cc1)c1cccnc1
InChIInChI=1S/C16H19N3O3S/c1-12(14-4-3-9-17-11-14)19-16(20)18-10-13-5-7-15(8-6-13)23(2,21)22/h3-9,11-12H,10H2,1-2H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyLYGDBGXTPFVDTI-GFCCVEGCSA-N
MW333.41 g/mol
LogP2.05
Rot. Bonds5

About 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea

1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea (PubChem CID 94028539) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
PubChem CID94028539
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccc(S(C)(=O)=O)cc1)c1cccnc1
InChIInChI=1S/C16H19N3O3S/c1-12(14-4-3-9-17-11-14)19-16(20)18-10-13-5-7-15(8-6-13)23(2,21)22/h3-9,11-12H,10H2,1-2H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyLYGDBGXTPFVDTI-GFCCVEGCSA-N
XLogP2.05
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95307063
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 96997624
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea
CID 122160095
N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide
CID 59932620
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650
1-[(1-phenylcyclopropyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94163986
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
CID 94151759

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea (CID 94028539) is 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea is C[C@@H](NC(=O)NCc1ccc(S(C)(=O)=O)cc1)c1cccnc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The InChIKey is LYGDBGXTPFVDTI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12(14-4-3-9-17-11-14)19-16(20)18-10-13-5-7-15(8-6-13)23(2,21)22/h3-9,11-12H,10H2,1-2H3,(H2,18,19,20)/t12-/m1/s1.
What are the key properties of 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea has a molecular weight of 333.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 94028539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).