N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide

C26H27ClFN3O4S — CID 25161481

IUPACN-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27ClFN3O4S/c1-29(17-18-35-24-11-5-21(27)6-12-24)26(32)20-3-2-4-25(19-20)36(33,34)31-15-13-30(14-16-31)23-9-7-22(28)8-10-23/h2-12,19H,13-18H2,1H3
InChIKeySTAYAOSZGBKRNB-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.14
Rot. Bonds8

About N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide

N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 25161481) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID25161481
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27ClFN3O4S/c1-29(17-18-35-24-11-5-21(27)6-12-24)26(32)20-3-2-4-25(19-20)36(33,34)31-15-13-30(14-16-31)23-9-7-22(28)8-10-23/h2-12,19H,13-18H2,1H3
InChIKeySTAYAOSZGBKRNB-UHFFFAOYSA-N
XLogP4.14
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide (CID 25161481) is N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide is CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is STAYAOSZGBKRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-29(17-18-35-24-11-5-21(27)6-12-24)26(32)20-3-2-4-25(19-20)36(33,34)31-15-13-30(14-16-31)23-9-7-22(28)8-10-23/h2-12,19H,13-18H2,1H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 532.04 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 25161481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).