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

C33H42ClN5O3S — CID 58567193

IUPAC3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESCN1CCN(S(=O)(=O)c2ccc(CC3CCN(CCCN(C(=O)Nc4ccc(Cl)cc4)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C33H42ClN5O3S/c1-36-22-24-38(25-23-36)43(41,42)32-14-8-27(9-15-32)26-28-16-20-37(21-17-28)18-5-19-39(31-6-3-2-4-7-31)33(40)35-30-12-10-29(34)11-13-30/h2-4,6-15,28H,5,16-26H2,1H3,(H,35,40)
InChIKeyIRZGCVJPWVTHDQ-UHFFFAOYSA-N
MW624.25 g/mol
LogP5.66
Rot. Bonds10

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

3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea (PubChem CID 58567193) has the molecular formula C33H42ClN5O3S and a molecular weight of 624.25 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
PubChem CID58567193
Molecular FormulaC33H42ClN5O3S
Molecular Weight624.25 g/mol
Exact Mass623.27
IUPAC Name3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESCN1CCN(S(=O)(=O)c2ccc(CC3CCN(CCCN(C(=O)Nc4ccc(Cl)cc4)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C33H42ClN5O3S/c1-36-22-24-38(25-23-36)43(41,42)32-14-8-27(9-15-32)26-28-16-20-37(21-17-28)18-5-19-39(31-6-3-2-4-7-31)33(40)35-30-12-10-29(34)11-13-30/h2-4,6-15,28H,5,16-26H2,1H3,(H,35,40)
InChIKeyIRZGCVJPWVTHDQ-UHFFFAOYSA-N
XLogP5.66
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.25
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea (CID 58567193) is 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea is CN1CCN(S(=O)(=O)c2ccc(CC3CCN(CCCN(C(=O)Nc4ccc(Cl)cc4)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
The InChIKey is IRZGCVJPWVTHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN5O3S/c1-36-22-24-38(25-23-36)43(41,42)32-14-8-27(9-15-32)26-28-16-20-37(21-17-28)18-5-19-39(31-6-3-2-4-7-31)33(40)35-30-12-10-29(34)11-13-30/h2-4,6-15,28H,5,16-26H2,1H3,(H,35,40).
What are the key properties of 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea has a molecular weight of 624.25 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea is sourced from PubChem (CID 58567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).