methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

C15H21N3O6S — CID 110818596

IUPACmethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1
InChIInChI=1S/C15H21N3O6S/c1-11(19)16-13-10-12(4-5-14(13)23-2)25(21,22)18-8-6-17(7-9-18)15(20)24-3/h4-5,10H,6-9H2,1-3H3,(H,16,19)
InChIKeyJCGGBCIWDKWFFO-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.73
Rot. Bonds4

About methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 110818596) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID110818596
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Namemethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1
InChIInChI=1S/C15H21N3O6S/c1-11(19)16-13-10-12(4-5-14(13)23-2)25(21,22)18-8-6-17(7-9-18)15(20)24-3/h4-5,10H,6-9H2,1-3H3,(H,16,19)
InChIKeyJCGGBCIWDKWFFO-UHFFFAOYSA-N
XLogP0.73
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 8777810
N-[2-methoxy-5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
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methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818549
N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 66291596
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 115301671
methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799101
N-[2-methoxy-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 8799957
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
N-[2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 27211523
N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 2986711

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (CID 110818596) is methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1.
What is the InChIKey of methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is JCGGBCIWDKWFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-11(19)16-13-10-12(4-5-14(13)23-2)25(21,22)18-8-6-17(7-9-18)15(20)24-3/h4-5,10H,6-9H2,1-3H3,(H,16,19).
What are the key properties of methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 110818596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).