ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate

C22H25BrN4O5S2 — CID 2955027

IUPACethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H25BrN4O5S2/c1-2-32-21(29)16-3-7-18(8-4-16)24-22(33)26-25-20(28)15-11-13-27(14-12-15)34(30,31)19-9-5-17(23)6-10-19/h3-10,15H,2,11-14H2,1H3,(H,25,28)(H2,24,26,33)
InChIKeyMSEKJVFOQGDHJK-UHFFFAOYSA-N
MW569.50 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate

ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate (PubChem CID 2955027) has the molecular formula C22H25BrN4O5S2 and a molecular weight of 569.50 g/mol. Its IUPAC name is ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate
PubChem CID2955027
Molecular FormulaC22H25BrN4O5S2
Molecular Weight569.50 g/mol
Exact Mass568.04
IUPAC Nameethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H25BrN4O5S2/c1-2-32-21(29)16-3-7-18(8-4-16)24-22(33)26-25-20(28)15-11-13-27(14-12-15)34(30,31)19-9-5-17(23)6-10-19/h3-10,15H,2,11-14H2,1H3,(H,25,28)(H2,24,26,33)
InChIKeyMSEKJVFOQGDHJK-UHFFFAOYSA-N
XLogP3.04
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
N-(4-acetamidophenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1316590
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 20910598
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 1327310
1-(4-carbamoylphenyl)sulfonyl-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 9078108
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 100798986
ethyl 4-[4-[(3-propoxyphenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 38826126
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55660394

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate (CID 2955027) is ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate?
The InChIKey is MSEKJVFOQGDHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O5S2/c1-2-32-21(29)16-3-7-18(8-4-16)24-22(33)26-25-20(28)15-11-13-27(14-12-15)34(30,31)19-9-5-17(23)6-10-19/h3-10,15H,2,11-14H2,1H3,(H,25,28)(H2,24,26,33).
What are the key properties of ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate?
ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate has a molecular weight of 569.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate is sourced from PubChem (CID 2955027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).