1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride

C31H40Cl2N4O4S — CID 70101165

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride
SMILESCl.NS(=O)(=O)CCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39ClN4O4S.ClH/c32-28-14-12-27(13-15-28)31(38)17-21-36(22-18-31)20-7-16-30(25-8-3-1-4-9-25,26-10-5-2-6-11-26)24-35-29(37)34-19-23-41(33,39)40;/h1-6,8-15,38H,7,16-24H2,(H2,33,39,40)(H2,34,35,37);1H
InChIKeyYSTFODVYEHPFAL-UHFFFAOYSA-N
MW635.66 g/mol
LogP4.40
Rot. Bonds12

About 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride (PubChem CID 70101165) has the molecular formula C31H40Cl2N4O4S and a molecular weight of 635.66 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride
PubChem CID70101165
Molecular FormulaC31H40Cl2N4O4S
Molecular Weight635.66 g/mol
Exact Mass634.21
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride
SMILESCl.NS(=O)(=O)CCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39ClN4O4S.ClH/c32-28-14-12-27(13-15-28)31(38)17-21-36(22-18-31)20-7-16-30(25-8-3-1-4-9-25,26-10-5-2-6-11-26)24-35-29(37)34-19-23-41(33,39)40;/h1-6,8-15,38H,7,16-24H2,(H2,33,39,40)(H2,34,35,37);1H
InChIKeyYSTFODVYEHPFAL-UHFFFAOYSA-N
XLogP4.40
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.66
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride (CID 70101165) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride is Cl.NS(=O)(=O)CCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride?
The InChIKey is YSTFODVYEHPFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O4S.ClH/c32-28-14-12-27(13-15-28)31(38)17-21-36(22-18-31)20-7-16-30(25-8-3-1-4-9-25,26-10-5-2-6-11-26)24-35-29(37)34-19-23-41(33,39)40;/h1-6,8-15,38H,7,16-24H2,(H2,33,39,40)(H2,34,35,37);1H.
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride has a molecular weight of 635.66 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride is sourced from PubChem (CID 70101165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).