1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea

C22H28ClFN4O3S — CID 2796218

IUPAC1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCCN2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H28ClFN4O3S/c1-17-6-8-18(9-7-17)32(30,31)26-22(29)25-10-3-11-27-12-14-28(15-13-27)16-19-20(23)4-2-5-21(19)24/h2,4-9H,3,10-16H2,1H3,(H2,25,26,29)
InChIKeyCNFVBQPWCKMJSS-UHFFFAOYSA-N
MW483.01 g/mol
LogP2.98
Rot. Bonds8

About 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 2796218) has the molecular formula C22H28ClFN4O3S and a molecular weight of 483.01 g/mol. Its IUPAC name is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID2796218
Molecular FormulaC22H28ClFN4O3S
Molecular Weight483.01 g/mol
Exact Mass482.16
IUPAC Name1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCCN2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H28ClFN4O3S/c1-17-6-8-18(9-7-17)32(30,31)26-22(29)25-10-3-11-27-12-14-28(15-13-27)16-19-20(23)4-2-5-21(19)24/h2,4-9H,3,10-16H2,1H3,(H2,25,26,29)
InChIKeyCNFVBQPWCKMJSS-UHFFFAOYSA-N
XLogP2.98
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea (CID 2796218) is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NCCCN2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is CNFVBQPWCKMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O3S/c1-17-6-8-18(9-7-17)32(30,31)26-22(29)25-10-3-11-27-12-14-28(15-13-27)16-19-20(23)4-2-5-21(19)24/h2,4-9H,3,10-16H2,1H3,(H2,25,26,29).
What are the key properties of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea?
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 483.01 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 2796218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).