(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C20H22ClN3O3S2 — CID 17195825

IUPAC(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O3S2/c1-3-14(2)24-29(26,27)18-11-9-17(10-12-18)22-20(28)23-19(25)13-6-15-4-7-16(21)8-5-15/h4-14,24H,3H2,1-2H3,(H2,22,23,25,28)/b13-6+
InChIKeySFCYCMLYKFMXOJ-AWNIVKPZSA-N
MW452.00 g/mol
LogP3.94
Rot. Bonds7

About (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17195825) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17195825
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O3S2/c1-3-14(2)24-29(26,27)18-11-9-17(10-12-18)22-20(28)23-19(25)13-6-15-4-7-16(21)8-5-15/h4-14,24H,3H2,1-2H3,(H2,22,23,25,28)/b13-6+
InChIKeySFCYCMLYKFMXOJ-AWNIVKPZSA-N
XLogP3.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 40597066
1-[4-(butan-2-ylsulfamoyl)phenyl]-3-(4-chlorophenyl)urea
CID 17160150
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17160323
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
4-(butan-2-ylsulfamoyl)-N-(4-chlorophenyl)benzamide
CID 46529057
(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195645
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
N-[4-(butan-2-ylsulfamoyl)phenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4691421
3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17195825) is (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is CCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is SFCYCMLYKFMXOJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-3-14(2)24-29(26,27)18-11-9-17(10-12-18)22-20(28)23-19(25)13-6-15-4-7-16(21)8-5-15/h4-14,24H,3H2,1-2H3,(H2,22,23,25,28)/b13-6+.
What are the key properties of (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 452.00 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17195825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).