1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea

C14H21N3O3S — CID 94779137

IUPAC1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C14H21N3O3S/c1-11-5-7-12(8-6-11)15-14(18)16-13-4-3-9-17(10-13)21(2,19)20/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,16,18)/t13-/m0/s1
InChIKeyYDZTWAZVLUNOJR-ZDUSSCGKSA-N
MW311.41 g/mol
LogP1.54
Rot. Bonds3

About 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea

1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea (PubChem CID 94779137) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
PubChem CID94779137
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C14H21N3O3S/c1-11-5-7-12(8-6-11)15-14(18)16-13-4-3-9-17(10-13)21(2,19)20/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,16,18)/t13-/m0/s1
InChIKeyYDZTWAZVLUNOJR-ZDUSSCGKSA-N
XLogP1.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea
CID 136516934
1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95193485
1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47745176
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47743658
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
1-(1-methylsulfonylpiperidin-3-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 47745330
4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide
CID 47909955

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea (CID 94779137) is 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea is Cc1ccc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
The InChIKey is YDZTWAZVLUNOJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-5-7-12(8-6-11)15-14(18)16-13-4-3-9-17(10-13)21(2,19)20/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,16,18)/t13-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea has a molecular weight of 311.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea is sourced from PubChem (CID 94779137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).