ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate

C28H32N4O6S2 — CID 139709895

IUPACethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCCCc1s/c(=N\C(=O)C2CC2)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)OCC)cc2)c1C(N)=O
InChIInChI=1S/C28H32N4O6S2/c1-3-5-9-22-24(25(29)33)32(27(39-22)30-26(34)20-15-16-20)17-18-11-13-19(14-12-18)21-8-6-7-10-23(21)40(36,37)31-28(35)38-4-2/h6-8,10-14,20H,3-5,9,15-17H2,1-2H3,(H2,29,33)(H,31,35)/b30-27-
InChIKeyPFCVKNFJRBMEBP-IKPAITLHSA-N
MW584.72 g/mol
LogP3.98
Rot. Bonds11

About ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate

ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate (PubChem CID 139709895) has the molecular formula C28H32N4O6S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate
PubChem CID139709895
Molecular FormulaC28H32N4O6S2
Molecular Weight584.72 g/mol
Exact Mass584.18
IUPAC Nameethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCCCc1s/c(=N\C(=O)C2CC2)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)OCC)cc2)c1C(N)=O
InChIInChI=1S/C28H32N4O6S2/c1-3-5-9-22-24(25(29)33)32(27(39-22)30-26(34)20-15-16-20)17-18-11-13-19(14-12-18)21-8-6-7-10-23(21)40(36,37)31-28(35)38-4-2/h6-8,10-14,20H,3-5,9,15-17H2,1-2H3,(H2,29,33)(H,31,35)/b30-27-
InChIKeyPFCVKNFJRBMEBP-IKPAITLHSA-N
XLogP3.98
TPSA149.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate with MolForge

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Related Compounds

2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide
CID 139697545
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342
ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 139663833
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
CID 10077491
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate (CID 139709895) is ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate is CCCCc1s/c(=N\C(=O)C2CC2)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)OCC)cc2)c1C(N)=O.
What is the InChIKey of ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
The InChIKey is PFCVKNFJRBMEBP-IKPAITLHSA-N. The full InChI is InChI=1S/C28H32N4O6S2/c1-3-5-9-22-24(25(29)33)32(27(39-22)30-26(34)20-15-16-20)17-18-11-13-19(14-12-18)21-8-6-7-10-23(21)40(36,37)31-28(35)38-4-2/h6-8,10-14,20H,3-5,9,15-17H2,1-2H3,(H2,29,33)(H,31,35)/b30-27-.
What are the key properties of ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate has a molecular weight of 584.72 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-[[5-butyl-4-carbamoyl-2-(cyclopropanecarbonylimino)-1,3-thiazol-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 139709895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).