1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea

C14H21N3O3S — CID 53497979

IUPAC1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
SMILESCNC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-11-3-5-13(6-4-11)21(19,20)17-9-7-12(8-10-17)16-14(18)15-2/h3-6,12H,7-10H2,1-2H3,(H2,15,16,18)
InChIKeyAFVAJBFUUSDTDW-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.08
Rot. Bonds3

About 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea

1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea (PubChem CID 53497979) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
PubChem CID53497979
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
SMILESCNC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-11-3-5-13(6-4-11)21(19,20)17-9-7-12(8-10-17)16-14(18)15-2/h3-6,12H,7-10H2,1-2H3,(H2,15,16,18)
InChIKeyAFVAJBFUUSDTDW-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
CID 78833850
4-(methylamino)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119699481
1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 78871900
2-hydroxy-4-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 30095697
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559241
2-amino-3-methoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 120984521
2-amino-2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 119699520

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
The IUPAC name of 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea (CID 53497979) is 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
The canonical SMILES for 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea is CNC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
The InChIKey is AFVAJBFUUSDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-3-5-13(6-4-11)21(19,20)17-9-7-12(8-10-17)16-14(18)15-2/h3-6,12H,7-10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea has a molecular weight of 311.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea is sourced from PubChem (CID 53497979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).