N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

C21H25N3O4S — CID 55943815

IUPACN-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-16-7-6-8-18(15-16)20(25)22-17(2)21(26)23-11-13-24(14-12-23)29(27,28)19-9-4-3-5-10-19/h3-10,15,17H,11-14H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyVCVNNMXRFUEYIW-KRWDZBQOSA-N
MW415.52 g/mol
LogP1.65
Rot. Bonds5

About N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 55943815) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID55943815
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-16-7-6-8-18(15-16)20(25)22-17(2)21(26)23-11-13-24(14-12-23)29(27,28)19-9-4-3-5-10-19/h3-10,15,17H,11-14H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyVCVNNMXRFUEYIW-KRWDZBQOSA-N
XLogP1.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 26007115
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CID 47337226
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 55936617
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 56533470
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
N-[(2R)-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38168403
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
N-[1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
CID 53112680
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 87040086
N-[1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55886187

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 55943815) is N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is VCVNNMXRFUEYIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-16-7-6-8-18(15-16)20(25)22-17(2)21(26)23-11-13-24(14-12-23)29(27,28)19-9-4-3-5-10-19/h3-10,15,17H,11-14H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 415.52 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55943815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).