ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate

C19H25N3O6S — CID 142651618

IUPACethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC)CC2C(=O)OCC)cc1
InChIInChI=1S/C19H25N3O6S/c1-4-6-13-28-15-7-9-16(10-8-15)29(25,26)22-12-11-21(19(24)20-3)14-17(22)18(23)27-5-2/h7-10,17H,5,11-14H2,1-3H3,(H,20,24)
InChIKeyZFKZQMCPWYZSCA-UHFFFAOYSA-N
MW423.49 g/mol
LogP0.67
Rot. Bonds6

About ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate

ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate (PubChem CID 142651618) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
PubChem CID142651618
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Nameethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC)CC2C(=O)OCC)cc1
InChIInChI=1S/C19H25N3O6S/c1-4-6-13-28-15-7-9-16(10-8-15)29(25,26)22-12-11-21(19(24)20-3)14-17(22)18(23)27-5-2/h7-10,17H,5,11-14H2,1-3H3,(H,20,24)
InChIKeyZFKZQMCPWYZSCA-UHFFFAOYSA-N
XLogP0.67
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 70089778
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873
methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
CID 57123135
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
CID 11750539
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate
CID 11376547
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
CID 58612346
methyl 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 12016497
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 150192604

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate (CID 142651618) is ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate is CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC)CC2C(=O)OCC)cc1.
What is the InChIKey of ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate?
The InChIKey is ZFKZQMCPWYZSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-4-6-13-28-15-7-9-16(10-8-15)29(25,26)22-12-11-21(19(24)20-3)14-17(22)18(23)27-5-2/h7-10,17H,5,11-14H2,1-3H3,(H,20,24).
What are the key properties of ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate?
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate is sourced from PubChem (CID 142651618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).