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

C29H34ClN3O3S — CID 3008346

IUPAC3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H34ClN3O3S/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)
InChIKeyRSJDLQYOMBQLAK-UHFFFAOYSA-N
MW540.13 g/mol
LogP6.13
Rot. Bonds9

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

3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea (PubChem CID 3008346) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
PubChem CID3008346
Molecular FormulaC29H34ClN3O3S
Molecular Weight540.13 g/mol
Exact Mass539.20
IUPAC Name3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESCS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H34ClN3O3S/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)
InChIKeyRSJDLQYOMBQLAK-UHFFFAOYSA-N
XLogP6.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.13
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-{(R)-2-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]oct-8-yl]-1-methyl-ethyl}-3-(3-methanesulfonyl-phenyl)-urea
CID 44346154
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea
CID 11613829
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 44409689
N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 127026350
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4-[[3-(4-chlorophenyl)sulfonylphenyl]methyl]-N-phenylpiperazine-1-carboxamide
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1-[3-(4-Benzyl-1-piperidyl)propyl]-3-(4-chlorophenyl)-1-phenyl-urea
CID 3008329
Urea, N'-(4-chlorophenyl)-N-(4-methylphenyl)-N-(3-(4-(phenylmethyl)-1-piperidinyl)propyl)-
CID 3008343
Urea, N'-(4-chlorophenyl)-N-(3-(4-((4-(4-morpholinylsulfonyl)phenyl)methyl)-1-piperidinyl)propyl)-N-phenyl-
CID 3008347
1-(4-Chlorophenyl)-3-[2-(4-methylsulfonylphenyl)ethyl]urea
CID 155436505
US10265310, Example 75
CID 145866731

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea (CID 3008346) is 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea is CS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The InChIKey is RSJDLQYOMBQLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S/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).
What are the key properties of 3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea has a molecular weight of 540.13 g/mol, XLogP of 6.13, 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 is sourced from PubChem (CID 3008346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).