1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

C22H28ClN3O3S — CID 42934827

IUPAC1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCCC(NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-2-20(17-10-12-19(23)13-11-17)25-22(27)24-16-18-8-4-5-9-21(18)30(28,29)26-14-6-3-7-15-26/h4-5,8-13,20H,2-3,6-7,14-16H2,1H3,(H2,24,25,27)
InChIKeyYRQICMBKYLVDQI-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.47
Rot. Bonds7

About 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 42934827) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID42934827
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCCC(NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-2-20(17-10-12-19(23)13-11-17)25-22(27)24-16-18-8-4-5-9-21(18)30(28,29)26-14-6-3-7-15-26/h4-5,8-13,20H,2-3,6-7,14-16H2,1H3,(H2,24,25,27)
InChIKeyYRQICMBKYLVDQI-UHFFFAOYSA-N
XLogP4.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 42934827) is 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is CCC(NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is YRQICMBKYLVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-2-20(17-10-12-19(23)13-11-17)25-22(27)24-16-18-8-4-5-9-21(18)30(28,29)26-14-6-3-7-15-26/h4-5,8-13,20H,2-3,6-7,14-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 450.00 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 42934827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).