methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate

C17H25N3O5S — CID 8691372

IUPACmethyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H25N3O5S/c1-12-5-6-15(11-13(12)2)26(23,24)20-9-7-19(8-10-20)14(3)16(21)18-17(22)25-4/h5-6,11,14H,7-10H2,1-4H3,(H,18,21,22)/t14-/m0/s1
InChIKeyFHTFLCQATGGHCC-AWEZNQCLSA-N
MW383.47 g/mol
LogP0.88
Rot. Bonds4

About methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate

methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate (PubChem CID 8691372) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate
PubChem CID8691372
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Namemethyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H25N3O5S/c1-12-5-6-15(11-13(12)2)26(23,24)20-9-7-19(8-10-20)14(3)16(21)18-17(22)25-4/h5-6,11,14H,7-10H2,1-4H3,(H,18,21,22)/t14-/m0/s1
InChIKeyFHTFLCQATGGHCC-AWEZNQCLSA-N
XLogP0.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 55351317
(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 97070852
(2S)-N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2509327
N-carbamoyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55354582
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9493027
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674
ethyl N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 8758031
(2R)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 97072858
N-[(4-methoxyphenyl)methyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 166434953
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46801275
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate (CID 8691372) is methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate is COC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate?
The InChIKey is FHTFLCQATGGHCC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-12-5-6-15(11-13(12)2)26(23,24)20-9-7-19(8-10-20)14(3)16(21)18-17(22)25-4/h5-6,11,14H,7-10H2,1-4H3,(H,18,21,22)/t14-/m0/s1.
What are the key properties of methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate?
methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate is sourced from PubChem (CID 8691372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).