1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea

C15H19N3O3S — CID 95193485

IUPAC1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
SMILESC#Cc1cccc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H19N3O3S/c1-3-12-6-4-7-13(10-12)16-15(19)17-14-8-5-9-18(11-14)22(2,20)21/h1,4,6-7,10,14H,5,8-9,11H2,2H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyIMSNJIVIMQQOFZ-AWEZNQCLSA-N
MW321.40 g/mol
LogP1.21
Rot. Bonds3

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

1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea (PubChem CID 95193485) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
PubChem CID95193485
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
SMILESC#Cc1cccc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H19N3O3S/c1-3-12-6-4-7-13(10-12)16-15(19)17-14-8-5-9-18(11-14)22(2,20)21/h1,4,6-7,10,14H,5,8-9,11H2,2H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyIMSNJIVIMQQOFZ-AWEZNQCLSA-N
XLogP1.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea 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

1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-(1-methylsulfonylpiperidin-3-yl)-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 56568082
1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47745176
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95197444
(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea
CID 136516934
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
1-(1-methylsulfonylpiperidin-3-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47765775

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea (CID 95193485) is 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea is C#Cc1cccc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
The InChIKey is IMSNJIVIMQQOFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-12-6-4-7-13(10-12)16-15(19)17-14-8-5-9-18(11-14)22(2,20)21/h1,4,6-7,10,14H,5,8-9,11H2,2H3,(H2,16,17,19)/t14-/m0/s1.
What are the key properties of 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea?
1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea has a molecular weight of 321.40 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea is sourced from PubChem (CID 95193485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).