N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide

C19H19ClN2O4S2 — CID 56571495

IUPACN-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCS(=O)CC1
InChIInChI=1S/C19H19ClN2O4S2/c20-17-3-1-2-4-18(17)21-28(25,26)16-8-5-15(6-9-16)7-10-19(23)22-11-13-27(24)14-12-22/h1-10,21H,11-14H2/b10-7+
InChIKeyIDEBJBNGLYQOFS-JXMROGBWSA-N
MW438.96 g/mol
LogP2.74
Rot. Bonds5

About N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide

N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide (PubChem CID 56571495) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide
PubChem CID56571495
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC NameN-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCS(=O)CC1
InChIInChI=1S/C19H19ClN2O4S2/c20-17-3-1-2-4-18(17)21-28(25,26)16-8-5-15(6-9-16)7-10-19(23)22-11-13-27(24)14-12-22/h1-10,21H,11-14H2/b10-7+
InChIKeyIDEBJBNGLYQOFS-JXMROGBWSA-N
XLogP2.74
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 42992234
4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 9314898
N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 24504556
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-ethylprop-2-enamide
CID 26637949
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]pyrrolidine-1-carboxamide
CID 7376470
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783289
5-[3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoylamino]benzene-1,3-dicarboxamide
CID 4843804
(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78856037
4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 26532556
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 26591216
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide (CID 56571495) is N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide is O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCS(=O)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide?
The InChIKey is IDEBJBNGLYQOFS-JXMROGBWSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c20-17-3-1-2-4-18(17)21-28(25,26)16-8-5-15(6-9-16)7-10-19(23)22-11-13-27(24)14-12-22/h1-10,21H,11-14H2/b10-7+.
What are the key properties of N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide?
N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide has a molecular weight of 438.96 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 56571495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).