3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride

C29H35Cl2N3O3S — CID 22676691

IUPAC3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride
SMILESCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C29H34ClN3O3S.ClH/c1-37(35,36)28-14-8-23(9-15-28)22-24-16-20-32(21-17-24)18-5-19-33(27-6-3-2-4-7-27)29(34)31-26-12-10-25(30)11-13-26;/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34);1H
InChIKeyUHPHOYAZRGVGCR-UHFFFAOYSA-N
MW576.59 g/mol
LogP6.55
Rot. Bonds9

About 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride

3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride (PubChem CID 22676691) has the molecular formula C29H35Cl2N3O3S and a molecular weight of 576.59 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride
PubChem CID22676691
Molecular FormulaC29H35Cl2N3O3S
Molecular Weight576.59 g/mol
Exact Mass575.18
IUPAC Name3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride
SMILESCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C29H34ClN3O3S.ClH/c1-37(35,36)28-14-8-23(9-15-28)22-24-16-20-32(21-17-24)18-5-19-33(27-6-3-2-4-7-27)29(34)31-26-12-10-25(30)11-13-26;/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34);1H
InChIKeyUHPHOYAZRGVGCR-UHFFFAOYSA-N
XLogP6.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride (CID 22676691) is 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride is CS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
The InChIKey is UHPHOYAZRGVGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S.ClH/c1-37(35,36)28-14-8-23(9-15-28)22-24-16-20-32(21-17-24)18-5-19-33(27-6-3-2-4-7-27)29(34)31-26-12-10-25(30)11-13-26;/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34);1H.
What are the key properties of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride?
3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride has a molecular weight of 576.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea;hydrochloride is sourced from PubChem (CID 22676691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).