1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea

C16H25N3O3S — CID 110823299

IUPAC1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-13(2)17-16(20)18-15-8-10-19(11-9-15)23(21,22)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20)
InChIKeyZJJBMNZIKWWDLH-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.69
Rot. Bonds5

About 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea

1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea (PubChem CID 110823299) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
PubChem CID110823299
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-13(2)17-16(20)18-15-8-10-19(11-9-15)23(21,22)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20)
InChIKeyZJJBMNZIKWWDLH-UHFFFAOYSA-N
XLogP1.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzylsulfonylpiperidin-4-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119795840
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
4-amino-N-(1-benzylsulfonylpiperidin-4-yl)butanamide
CID 119330438
2-(4-benzylsulfonylpiperazin-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443334
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
4-amino-N-(1-benzylsulfonylpiperidin-4-yl)butanamide;hydrochloride
CID 119330437
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
CID 55690493
1-[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-phenylurea
CID 110638075
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
1-benzylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 29204159
N-(1-benzylsulfonylpiperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 122140778

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea (CID 110823299) is 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea is CC(C)NC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea?
The InChIKey is ZJJBMNZIKWWDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-13(2)17-16(20)18-15-8-10-19(11-9-15)23(21,22)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea?
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea has a molecular weight of 339.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea is sourced from PubChem (CID 110823299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).