ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate

C18H27N3O5S — CID 24981712

IUPACethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-26-18(23)21-11-9-20(10-12-21)17(22)7-8-19-27(24,25)16-6-5-14(2)15(3)13-16/h5-6,13,19H,4,7-12H2,1-3H3
InChIKeyDBPAYMQNPAEHBL-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.27
Rot. Bonds6

About ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 24981712) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID24981712
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-26-18(23)21-11-9-20(10-12-21)17(22)7-8-19-27(24,25)16-6-5-14(2)15(3)13-16/h5-6,13,19H,4,7-12H2,1-3H3
InChIKeyDBPAYMQNPAEHBL-UHFFFAOYSA-N
XLogP1.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 24980433
N-[3-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 49071768
3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 3466822
ethyl 4-[3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 155900837
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 110287214
N-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 56512576
3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide
CID 9152569
N-butyl-1-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]-N-methylpiperidine-4-carboxamide
CID 55863577
3-chloro-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methoxybenzenesulfonamide
CID 110287226
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 55509878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (CID 24981712) is ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is DBPAYMQNPAEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-26-18(23)21-11-9-20(10-12-21)17(22)7-8-19-27(24,25)16-6-5-14(2)15(3)13-16/h5-6,13,19H,4,7-12H2,1-3H3.
What are the key properties of ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24981712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).