ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate

C15H21N3O4S2 — CID 1289838

IUPACethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C15H21N3O4S2/c1-2-22-14(19)11-4-3-9-18(10-11)15(23)17-12-5-7-13(8-6-12)24(16,20)21/h5-8,11H,2-4,9-10H2,1H3,(H,17,23)(H2,16,20,21)/t11-/m1/s1
InChIKeySPNMDKSZLVZZKB-LLVKDONJSA-N
MW371.48 g/mol
LogP1.31
Rot. Bonds4

About ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate

ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 1289838) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID1289838
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Nameethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C15H21N3O4S2/c1-2-22-14(19)11-4-3-9-18(10-11)15(23)17-12-5-7-13(8-6-12)24(16,20)21/h5-8,11H,2-4,9-10H2,1H3,(H,17,23)(H2,16,20,21)/t11-/m1/s1
InChIKeySPNMDKSZLVZZKB-LLVKDONJSA-N
XLogP1.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 19653686
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108841883
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate (CID 1289838) is ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is SPNMDKSZLVZZKB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-2-22-14(19)11-4-3-9-18(10-11)15(23)17-12-5-7-13(8-6-12)24(16,20)21/h5-8,11H,2-4,9-10H2,1H3,(H,17,23)(H2,16,20,21)/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 1289838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).