1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea

C16H19N3O3S — CID 71940347

IUPAC1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Nc1ccccn1
InChIInChI=1S/C16H19N3O3S/c1-12(13-7-9-14(10-8-13)23(3,21)22)19(2)16(20)18-15-6-4-5-11-17-15/h4-12H,1-3H3,(H,17,18,20)
InChIKeyJPLAPYPAZLLGRK-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.71
Rot. Bonds4

About 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea

1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea (PubChem CID 71940347) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea
PubChem CID71940347
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Nc1ccccn1
InChIInChI=1S/C16H19N3O3S/c1-12(13-7-9-14(10-8-13)23(3,21)22)19(2)16(20)18-15-6-4-5-11-17-15/h4-12H,1-3H3,(H,17,18,20)
InChIKeyJPLAPYPAZLLGRK-UHFFFAOYSA-N
XLogP2.71
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 24677665
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134040552
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
3-[1-(4-ethylphenyl)ethyl]-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 119032263
3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 100657764
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-phenoxybenzamide
CID 42945823
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea
CID 55578046
1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 38213707
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 167952230
2-[1-(4-methylsulfonylphenyl)ethylsulfonyl]pyridine
CID 21438617

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea (CID 71940347) is 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Nc1ccccn1.
What is the InChIKey of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea?
The InChIKey is JPLAPYPAZLLGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12(13-7-9-14(10-8-13)23(3,21)22)19(2)16(20)18-15-6-4-5-11-17-15/h4-12H,1-3H3,(H,17,18,20).
What are the key properties of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea?
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea has a molecular weight of 333.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 71940347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).