3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea

C31H39ClN4O4S — CID 139986549

IUPAC3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESCN(CCO)S(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H39ClN4O4S/c1-34(22-23-37)41(39,40)30-14-8-25(9-15-30)24-26-16-20-35(21-17-26)18-5-19-36(29-6-3-2-4-7-29)31(38)33-28-12-10-27(32)11-13-28/h2-4,6-15,26,37H,5,16-24H2,1H3,(H,33,38)
InChIKeyBTVDPHQRTRHAAL-UHFFFAOYSA-N
MW599.20 g/mol
LogP5.34
Rot. Bonds12

About 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea

3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea (PubChem CID 139986549) has the molecular formula C31H39ClN4O4S and a molecular weight of 599.20 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
PubChem CID139986549
Molecular FormulaC31H39ClN4O4S
Molecular Weight599.20 g/mol
Exact Mass598.24
IUPAC Name3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESCN(CCO)S(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H39ClN4O4S/c1-34(22-23-37)41(39,40)30-14-8-25(9-15-30)24-26-16-20-35(21-17-26)18-5-19-36(29-6-3-2-4-7-29)31(38)33-28-12-10-27(32)11-13-28/h2-4,6-15,26,37H,5,16-24H2,1H3,(H,33,38)
InChIKeyBTVDPHQRTRHAAL-UHFFFAOYSA-N
XLogP5.34
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea (CID 139986549) is 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea is CN(CCO)S(=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-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
The InChIKey is BTVDPHQRTRHAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O4S/c1-34(22-23-37)41(39,40)30-14-8-25(9-15-30)24-26-16-20-35(21-17-26)18-5-19-36(29-6-3-2-4-7-29)31(38)33-28-12-10-27(32)11-13-28/h2-4,6-15,26,37H,5,16-24H2,1H3,(H,33,38).
What are the key properties of 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea?
3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea has a molecular weight of 599.20 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea is sourced from PubChem (CID 139986549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).