N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide

C24H33N3O4S — CID 41149870

IUPACN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O4S/c1-6-31-22-12-10-21(11-13-22)27(32(5,29)30)20(4)24(28)26-16-14-25(15-17-26)23-9-7-8-18(2)19(23)3/h7-13,20H,6,14-17H2,1-5H3/t20-/m1/s1
InChIKeyKHJLHIQLPGLSQN-HXUWFJFHSA-N
MW459.61 g/mol
LogP3.21
Rot. Bonds7

About N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide

N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide (PubChem CID 41149870) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
PubChem CID41149870
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O4S/c1-6-31-22-12-10-21(11-13-22)27(32(5,29)30)20(4)24(28)26-16-14-25(15-17-26)23-9-7-8-18(2)19(23)3/h7-13,20H,6,14-17H2,1-5H3/t20-/m1/s1
InChIKeyKHJLHIQLPGLSQN-HXUWFJFHSA-N
XLogP3.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 1163510
N-(4-ethoxyphenyl)-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2912073
N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 133162594
N-(4-ethoxyphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 3147852
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 2967691
N-(4-chlorophenyl)-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561149
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 8991491
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151
N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide?
The IUPAC name of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide (CID 41149870) is N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide?
The canonical SMILES for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide is CCOc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide?
The InChIKey is KHJLHIQLPGLSQN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-6-31-22-12-10-21(11-13-22)27(32(5,29)30)20(4)24(28)26-16-14-25(15-17-26)23-9-7-8-18(2)19(23)3/h7-13,20H,6,14-17H2,1-5H3/t20-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide?
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 41149870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).