(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one

C17H26N2O4S — CID 124589413

IUPAC(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)C[C@H](C)C(=O)N2C[C@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C17H26N2O4S/c1-12(17(20)19-9-13(2)18-14(3)10-19)11-24(21,22)16-7-5-15(23-4)6-8-16/h5-8,12-14,18H,9-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyJJCIUGJTNYCPHR-IHRRRGAJSA-N
MW354.47 g/mol
LogP1.31
Rot. Bonds5

About (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one

(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one (PubChem CID 124589413) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
PubChem CID124589413
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)C[C@H](C)C(=O)N2C[C@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C17H26N2O4S/c1-12(17(20)19-9-13(2)18-14(3)10-19)11-24(21,22)16-7-5-15(23-4)6-8-16/h5-8,12-14,18H,9-11H2,1-4H3/t12-,13-,14-/m0/s1
InChIKeyJJCIUGJTNYCPHR-IHRRRGAJSA-N
XLogP1.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 120656682
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride
CID 119622483
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
1-(3,5-dimethylpiperazin-1-yl)-2-methylbutan-1-one
CID 63874418
(2R)-2-[[3-(4-methoxyphenyl)sulfonyl-2-methylpropanoyl]amino]propanoic acid
CID 119370188
3-(4-methoxyphenyl)sulfonyl-2-methyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510894
(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149281
N-[(1S)-3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 124589509
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methoxyphenyl)sulfonylethanone
CID 7082114
N-(2-amino-1-cyclopropylethyl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 119613885
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide;hydrochloride
CID 120887429
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594199

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one (CID 124589413) is (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one is COc1ccc(S(=O)(=O)C[C@H](C)C(=O)N2C[C@H](C)N[C@@H](C)C2)cc1.
What is the InChIKey of (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
The InChIKey is JJCIUGJTNYCPHR-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12(17(20)19-9-13(2)18-14(3)10-19)11-24(21,22)16-7-5-15(23-4)6-8-16/h5-8,12-14,18H,9-11H2,1-4H3/t12-,13-,14-/m0/s1.
What are the key properties of (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one is sourced from PubChem (CID 124589413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).