N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide

C20H23ClFN3O4S — CID 4879349

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H23ClFN3O4S/c1-14(20(26)23-17-13-15(21)7-8-18(17)29-2)24-9-11-25(12-10-24)30(27,28)19-6-4-3-5-16(19)22/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyHDIJMWBMNDNQML-UHFFFAOYSA-N
MW455.94 g/mol
LogP2.82
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 4879349) has the molecular formula C20H23ClFN3O4S and a molecular weight of 455.94 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID4879349
Molecular FormulaC20H23ClFN3O4S
Molecular Weight455.94 g/mol
Exact Mass455.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H23ClFN3O4S/c1-14(20(26)23-17-13-15(21)7-8-18(17)29-2)24-9-11-25(12-10-24)30(27,28)19-6-4-3-5-16(19)22/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyHDIJMWBMNDNQML-UHFFFAOYSA-N
XLogP2.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide (CID 4879349) is N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide is COc1ccc(Cl)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is HDIJMWBMNDNQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4S/c1-14(20(26)23-17-13-15(21)7-8-18(17)29-2)24-9-11-25(12-10-24)30(27,28)19-6-4-3-5-16(19)22/h3-8,13-14H,9-12H2,1-2H3,(H,23,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 455.94 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 4879349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).