N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide

C20H22F3N3O4S — CID 24980929

IUPACN-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)15-5-1-4-8-18(15)31(29,30)24-10-9-19(28)26-13-11-25(12-14-26)16-6-2-3-7-17(16)27/h1-8,24,27H,9-14H2
InChIKeyQZWLBFCVAZQCER-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.43
Rot. Bonds6

About N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24980929) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24980929
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC NameN-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)15-5-1-4-8-18(15)31(29,30)24-10-9-19(28)26-13-11-25(12-14-26)16-6-2-3-7-17(16)27/h1-8,24,27H,9-14H2
InChIKeyQZWLBFCVAZQCER-UHFFFAOYSA-N
XLogP2.43
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide (CID 24980929) is N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QZWLBFCVAZQCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c21-20(22,23)15-5-1-4-8-18(15)31(29,30)24-10-9-19(28)26-13-11-25(12-14-26)16-6-2-3-7-17(16)27/h1-8,24,27H,9-14H2.
What are the key properties of N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 457.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24980929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).