3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C18H29N3O4S — CID 110603406

IUPAC3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN(C)C)CC2)c(C)c1
InChIInChI=1S/C18H29N3O4S/c1-14-12-16(25-5)13-15(2)18(14)26(23,24)21-10-8-20(9-11-21)17(22)6-7-19(3)4/h12-13H,6-11H2,1-5H3
InChIKeyYWHJYKWAXWMAHX-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.10
Rot. Bonds6

About 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 110603406) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID110603406
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN(C)C)CC2)c(C)c1
InChIInChI=1S/C18H29N3O4S/c1-14-12-16(25-5)13-15(2)18(14)26(23,24)21-10-8-20(9-11-21)17(22)6-7-19(3)4/h12-13H,6-11H2,1-5H3
InChIKeyYWHJYKWAXWMAHX-UHFFFAOYSA-N
XLogP1.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592
1-(4-methoxy-2,6-dimethylphenyl)sulfonylazepane
CID 47173260
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
3-(dimethylamino)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603348
4-[3-(dimethylamino)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110666207
1-cyclopropyl-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine
CID 110708600
1-(cyclopropylmethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine
CID 110708727
3-(dimethylamino)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603347
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110818820
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(3-methoxyphenyl)butane-1,4-dione
CID 110611602
N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143749582
1-[4-(2,4,6-trimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110817100

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 110603406) is 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is COc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN(C)C)CC2)c(C)c1.
What is the InChIKey of 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is YWHJYKWAXWMAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-14-12-16(25-5)13-15(2)18(14)26(23,24)21-10-8-20(9-11-21)17(22)6-7-19(3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 383.51 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 110603406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).