1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

C18H29N3O3S — CID 42952678

IUPAC1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCCCC(C)NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H29N3O3S/c1-3-9-15(2)20-18(22)19-14-16-10-5-6-11-17(16)25(23,24)21-12-7-4-8-13-21/h5-6,10-11,15H,3-4,7-9,12-14H2,1-2H3,(H2,19,20,22)
InChIKeyFBMSEXRYPWASGF-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.85
Rot. Bonds7

About 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 42952678) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID42952678
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCCCC(C)NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H29N3O3S/c1-3-9-15(2)20-18(22)19-14-16-10-5-6-11-17(16)25(23,24)21-12-7-4-8-13-21/h5-6,10-11,15H,3-4,7-9,12-14H2,1-2H3,(H2,19,20,22)
InChIKeyFBMSEXRYPWASGF-UHFFFAOYSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 42952678) is 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is CCCC(C)NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is FBMSEXRYPWASGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-3-9-15(2)20-18(22)19-14-16-10-5-6-11-17(16)25(23,24)21-12-7-4-8-13-21/h5-6,10-11,15H,3-4,7-9,12-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 367.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 42952678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).