ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate

C18H27N3O7S — CID 2946584

IUPACethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H27N3O7S/c1-5-28-18(23)21-10-8-20(9-11-21)17(22)13-19(2)29(24,25)14-6-7-15(26-3)16(12-14)27-4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyVRRDIDVHOHCLPL-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.62
Rot. Bonds7

About ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate (PubChem CID 2946584) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
PubChem CID2946584
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H27N3O7S/c1-5-28-18(23)21-10-8-20(9-11-21)17(22)13-19(2)29(24,25)14-6-7-15(26-3)16(12-14)27-4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyVRRDIDVHOHCLPL-UHFFFAOYSA-N
XLogP0.62
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-Dimethoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-benzenesulfonamide
CID 969641
N~1~-cyclopropyl-N~2~-[(3,4-dimethoxyphenyl)sulfonyl]-N~2~-methylglycinamide
CID 969683
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-propylpiperazine
CID 2455954
2-[4-(3,4-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
CID 3457818
2-[(4-Methoxy-benzenesulfonyl)-methyl-amino]-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 6493525
1-Ethyl-4-((4-(2-methoxyphenoxy)phenyl)sulfonyl)piperazine
CID 1190535
N-(2-Azepan-1-yl-2-oxo-ethyl)-3,4-dimethoxy-N-methyl-benzenesulfonamide
CID 1085404
1-(2,6-Difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243734
4-(2,6-Difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243737
2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazin-1-yl]ethan-1-one
CID 9115245
2-[(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-methyl-amino]-N-(2-methoxy-ethyl)-acetamide
CID 649997
4-(4-Methoxy-benzenesulfonyl)-piperazine-1-carboxylic acid ethyl ester
CID 753490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate (CID 2946584) is ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is VRRDIDVHOHCLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-5-28-18(23)21-10-8-20(9-11-21)17(22)13-19(2)29(24,25)14-6-7-15(26-3)16(12-14)27-4/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2946584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).