N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide

C18H26N4O6S — CID 156548756

IUPACN-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@@H](COCC(N)=O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H26N4O6S/c1-20(17(24)14-6-4-3-5-7-14)15(12-28-13-16(19)23)18(25)21-8-10-22(11-9-21)29(2,26)27/h3-7,15H,8-13H2,1-2H3,(H2,19,23)/t15-/m0/s1
InChIKeyRZNBIECMUFFJBH-HNNXBMFYSA-N
MW426.50 g/mol
LogP-1.27
Rot. Bonds8

About N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide

N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide (PubChem CID 156548756) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide
PubChem CID156548756
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC NameN-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@@H](COCC(N)=O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H26N4O6S/c1-20(17(24)14-6-4-3-5-7-14)15(12-28-13-16(19)23)18(25)21-8-10-22(11-9-21)29(2,26)27/h3-7,15H,8-13H2,1-2H3,(H2,19,23)/t15-/m0/s1
InChIKeyRZNBIECMUFFJBH-HNNXBMFYSA-N
XLogP-1.27
TPSA130.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 123220711
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(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide
CID 123692857
(4-methylsulfonylpiperazin-1-yl)methyl benzoate
CID 174640875
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide
CID 55542636
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
(2S)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 107568869
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide?
The IUPAC name of N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide (CID 156548756) is N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide?
The canonical SMILES for N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide is CN(C(=O)c1ccccc1)[C@@H](COCC(N)=O)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide?
The InChIKey is RZNBIECMUFFJBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-20(17(24)14-6-4-3-5-7-14)15(12-28-13-16(19)23)18(25)21-8-10-22(11-9-21)29(2,26)27/h3-7,15H,8-13H2,1-2H3,(H2,19,23)/t15-/m0/s1.
What are the key properties of N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide?
N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide has a molecular weight of 426.50 g/mol, XLogP of -1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 156548756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).