1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea

C17H21N3O3S — CID 136559239

IUPAC1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea
SMILESCc1ccc(C(C)NC(=O)Nc2cc(S(C)(=O)=O)ccn2)cc1C
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-14(9-12(11)2)13(3)19-17(21)20-16-10-15(7-8-18-16)24(4,22)23/h5-10,13H,1-4H3,(H2,18,19,20,21)
InChIKeyDOXBIGOONUZUBA-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.98
Rot. Bonds4

About 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea

1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea (PubChem CID 136559239) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea
PubChem CID136559239
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea
SMILESCc1ccc(C(C)NC(=O)Nc2cc(S(C)(=O)=O)ccn2)cc1C
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-14(9-12(11)2)13(3)19-17(21)20-16-10-15(7-8-18-16)24(4,22)23/h5-10,13H,1-4H3,(H2,18,19,20,21)
InChIKeyDOXBIGOONUZUBA-UHFFFAOYSA-N
XLogP2.98
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 97269532
1-[1-(4-methylsulfonylphenyl)ethyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CID 72845288
1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78874719
(4-methylsulfonyl-2-pyridinyl)thiourea
CID 134821944
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
3-methoxy-4-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26958285
N-[1-(3,4-dimethylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2970413
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]urea
CID 28914051
2-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide
CID 24655053
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19675023
N-[1-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 133230643

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea (CID 136559239) is 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea is Cc1ccc(C(C)NC(=O)Nc2cc(S(C)(=O)=O)ccn2)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea?
The InChIKey is DOXBIGOONUZUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-5-6-14(9-12(11)2)13(3)19-17(21)20-16-10-15(7-8-18-16)24(4,22)23/h5-10,13H,1-4H3,(H2,18,19,20,21).
What are the key properties of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea?
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea has a molecular weight of 347.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-methylsulfonyl-2-pyridinyl)urea is sourced from PubChem (CID 136559239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).