(2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide

C22H25Cl2N3O4S — CID 118467043

IUPAC(2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide
SMILESCC(/C=C/C(=O)NO)=C\c1ccc(NS(=O)(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C22H25Cl2N3O4S/c1-17(2-11-22(28)25-29)16-18-3-5-19(6-4-18)26-32(30,31)21-9-7-20(8-10-21)27(14-12-23)15-13-24/h2-11,16,26,29H,12-15H2,1H3,(H,25,28)/b11-2+,17-16+
InChIKeyHOWUKPILSTXCSC-MASZBAQNSA-N
MW498.43 g/mol
LogP4.24
Rot. Bonds11

About (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide

(2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide (PubChem CID 118467043) has the molecular formula C22H25Cl2N3O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide
PubChem CID118467043
Molecular FormulaC22H25Cl2N3O4S
Molecular Weight498.43 g/mol
Exact Mass497.09
IUPAC Name(2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide
SMILESCC(/C=C/C(=O)NO)=C\c1ccc(NS(=O)(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C22H25Cl2N3O4S/c1-17(2-11-22(28)25-29)16-18-3-5-19(6-4-18)26-32(30,31)21-9-7-20(8-10-21)27(14-12-23)15-13-24/h2-11,16,26,29H,12-15H2,1H3,(H,25,28)/b11-2+,17-16+
InChIKeyHOWUKPILSTXCSC-MASZBAQNSA-N
XLogP4.24
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide (CID 118467043) is (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide is CC(/C=C/C(=O)NO)=C\c1ccc(NS(=O)(=O)c2ccc(N(CCCl)CCCl)cc2)cc1.
What is the InChIKey of (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide?
The InChIKey is HOWUKPILSTXCSC-MASZBAQNSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4S/c1-17(2-11-22(28)25-29)16-18-3-5-19(6-4-18)26-32(30,31)21-9-7-20(8-10-21)27(14-12-23)15-13-24/h2-11,16,26,29H,12-15H2,1H3,(H,25,28)/b11-2+,17-16+.
What are the key properties of (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide?
(2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide has a molecular weight of 498.43 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide is sourced from PubChem (CID 118467043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).