1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea

C29H25Cl2N7O3S — CID 135164611

IUPAC1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25Cl2N7O3S/c30-19-10-12-21(13-11-19)38-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)38)37-16-14-20(15-17-37)34-29(39)36-42(40,41)22-6-2-1-3-7-22/h1-13,18,20H,14-17H2,(H2,34,36,39)
InChIKeyFZPVMSWAVJGCCL-UHFFFAOYSA-N
MW622.54 g/mol
LogP5.45
Rot. Bonds6

About 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea

1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea (PubChem CID 135164611) has the molecular formula C29H25Cl2N7O3S and a molecular weight of 622.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea
PubChem CID135164611
Molecular FormulaC29H25Cl2N7O3S
Molecular Weight622.54 g/mol
Exact Mass621.11
IUPAC Name1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25Cl2N7O3S/c30-19-10-12-21(13-11-19)38-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)38)37-16-14-20(15-17-37)34-29(39)36-42(40,41)22-6-2-1-3-7-22/h1-13,18,20H,14-17H2,(H2,34,36,39)
InChIKeyFZPVMSWAVJGCCL-UHFFFAOYSA-N
XLogP5.45
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea (CID 135164611) is 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea?
The InChIKey is FZPVMSWAVJGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N7O3S/c30-19-10-12-21(13-11-19)38-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)38)37-16-14-20(15-17-37)34-29(39)36-42(40,41)22-6-2-1-3-7-22/h1-13,18,20H,14-17H2,(H2,34,36,39).
What are the key properties of 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea?
1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea has a molecular weight of 622.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]urea is sourced from PubChem (CID 135164611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).