(E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one

C21H23ClN2O3S — CID 142899319

IUPAC(E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one
SMILESC=C/C(C(=O)c1cc(Cl)ccc1NSc1ccc(OC(C)C)cc1)=C(/C)NO
InChIInChI=1S/C21H23ClN2O3S/c1-5-18(14(4)23-26)21(25)19-12-15(22)6-11-20(19)24-28-17-9-7-16(8-10-17)27-13(2)3/h5-13,23-24,26H,1H2,2-4H3/b18-14+
InChIKeyUFWLKYZKPUSABJ-NBVRZTHBSA-N
MW418.95 g/mol
LogP5.87
Rot. Bonds9

About (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one

(E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one (PubChem CID 142899319) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one
PubChem CID142899319
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name(E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one
SMILESC=C/C(C(=O)c1cc(Cl)ccc1NSc1ccc(OC(C)C)cc1)=C(/C)NO
InChIInChI=1S/C21H23ClN2O3S/c1-5-18(14(4)23-26)21(25)19-12-15(22)6-11-20(19)24-28-17-9-7-16(8-10-17)27-13(2)3/h5-13,23-24,26H,1H2,2-4H3/b18-14+
InChIKeyUFWLKYZKPUSABJ-NBVRZTHBSA-N
XLogP5.87
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone
CID 142899343
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CID 10424453
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
(5-chloro-2-methoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43339575
N-(5-chloro-2-methylphenyl)-2-(4-propan-2-yloxyanilino)acetamide
CID 54822319
2,4-dichloro-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 4952081
1-(2,5-dichlorophenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108992164
N-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 10073118
N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 43616366
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108969119
2-(4-chlorophenyl)-4-propan-2-yloxybenzoic acid
CID 66737668
2-(methylamino)-5-propan-2-yloxybenzaldehyde
CID 121219252

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one?
The IUPAC name of (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one (CID 142899319) is (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one is C=C/C(C(=O)c1cc(Cl)ccc1NSc1ccc(OC(C)C)cc1)=C(/C)NO.
What is the InChIKey of (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one?
The InChIKey is UFWLKYZKPUSABJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-5-18(14(4)23-26)21(25)19-12-15(22)6-11-20(19)24-28-17-9-7-16(8-10-17)27-13(2)3/h5-13,23-24,26H,1H2,2-4H3/b18-14+.
What are the key properties of (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one?
(E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one has a molecular weight of 418.95 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one is sourced from PubChem (CID 142899319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).