4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine

Name: 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₂₀ClN₅O₂S — CID 122342123

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine

SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1

InChIInChI=1S/C19H20ClN5O2S/c20-17-5-3-16(4-6-17)14-28(26,27)25-11-9-24(10-12-25)19-13-18(21-15-22-19)23-7-1-2-8-23/h1-8,13,15H,9-12,14H2

InChIKeyOZJWBYISXHENLL-UHFFFAOYSA-N

MW417.92 g/mol

LogP2.57

Rot. Bonds5

About 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine

4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine (PubChem CID 122342123) has the molecular formula C₁₉H₂₀ClN₅O₂S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name	4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
PubChem CID	122342123
Molecular Formula	C₁₉H₂₀ClN₅O₂S
Molecular Weight	417.92 g/mol
Exact Mass	417.10
IUPAC Name	4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
SMILES	O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChI	InChI=1S/C19H20ClN5O2S/c20-17-5-3-16(4-6-17)14-28(26,27)25-11-9-24(10-12-25)19-13-18(21-15-22-19)23-7-1-2-8-23/h1-8,13,15H,9-12,14H2
InChIKey	OZJWBYISXHENLL-UHFFFAOYSA-N
XLogP	2.57
TPSA	71.33 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?

The IUPAC name of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine (CID 122342123) is 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine.

What is the SMILES notation for 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?

The canonical SMILES for 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine is O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1.

What is the InChIKey of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?

The InChIKey is OZJWBYISXHENLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c20-17-5-3-16(4-6-17)14-28(26,27)25-11-9-24(10-12-25)19-13-18(21-15-22-19)23-7-1-2-8-23/h1-8,13,15H,9-12,14H2.

What are the key properties of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?

4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine has a molecular weight of 417.92 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 122342123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 122342123 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.