2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide

C24H19ClF3N3O5S — CID 6876704

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc2c1OCCO2
InChIInChI=1S/C24H19ClF3N3O5S/c25-20-10-9-17(13-19(20)24(26,27)28)31(37(33,34)18-6-2-1-3-7-18)15-22(32)30-29-14-16-5-4-8-21-23(16)36-12-11-35-21/h1-10,13-14H,11-12,15H2,(H,30,32)/b29-14+
InChIKeyMRECZZVLPOUDSN-IPPBACCNSA-N
MW553.95 g/mol
LogP4.48
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide (PubChem CID 6876704) has the molecular formula C24H19ClF3N3O5S and a molecular weight of 553.95 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
PubChem CID6876704
Molecular FormulaC24H19ClF3N3O5S
Molecular Weight553.95 g/mol
Exact Mass553.07
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc2c1OCCO2
InChIInChI=1S/C24H19ClF3N3O5S/c25-20-10-9-17(13-19(20)24(26,27)28)31(37(33,34)18-6-2-1-3-7-18)15-22(32)30-29-14-16-5-4-8-21-23(16)36-12-11-35-21/h1-10,13-14H,11-12,15H2,(H,30,32)/b29-14+
InChIKeyMRECZZVLPOUDSN-IPPBACCNSA-N
XLogP4.48
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.95
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide (CID 6876704) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide is O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc2c1OCCO2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The InChIKey is MRECZZVLPOUDSN-IPPBACCNSA-N. The full InChI is InChI=1S/C24H19ClF3N3O5S/c25-20-10-9-17(13-19(20)24(26,27)28)31(37(33,34)18-6-2-1-3-7-18)15-22(32)30-29-14-16-5-4-8-21-23(16)36-12-11-35-21/h1-10,13-14H,11-12,15H2,(H,30,32)/b29-14+.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide has a molecular weight of 553.95 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 6876704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).