N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

C22H28FN3O4S — CID 1163510

IUPACN-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28FN3O4S/c1-4-30-19-11-9-18(10-12-19)26(31(3,28)29)17(2)22(27)25-15-13-24(14-16-25)21-8-6-5-7-20(21)23/h5-12,17H,4,13-16H2,1-3H3/t17-/m0/s1
InChIKeyPRXYCZDSDSPENN-KRWDZBQOSA-N
MW449.55 g/mol
LogP2.73
Rot. Bonds7

About N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 1163510) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
PubChem CID1163510
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC NameN-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28FN3O4S/c1-4-30-19-11-9-18(10-12-19)26(31(3,28)29)17(2)22(27)25-15-13-24(14-16-25)21-8-6-5-7-20(21)23/h5-12,17H,4,13-16H2,1-3H3/t17-/m0/s1
InChIKeyPRXYCZDSDSPENN-KRWDZBQOSA-N
XLogP2.73
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2912073
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
CID 41149870
N-(4-ethoxyphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 3147852
N-(4-chlorophenyl)-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561149
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 2967691
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methoxyphenyl)methanesulfonamide
CID 2915624
4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144445
N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 133162594
N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 53281423
N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151
N-[(2R)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 6964838

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (CID 1163510) is N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is CCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is PRXYCZDSDSPENN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-4-30-19-11-9-18(10-12-19)26(31(3,28)29)17(2)22(27)25-15-13-24(14-16-25)21-8-6-5-7-20(21)23/h5-12,17H,4,13-16H2,1-3H3/t17-/m0/s1.
What are the key properties of N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 1163510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).