N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide

C21H19F2N3O4S2 — CID 6177739

IUPACN-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESCC/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F2N3O4S2/c1-2-18(14-7-11-17(12-8-14)30-21(22)23)24-25-20(27)15-5-9-16(10-6-15)26-32(28,29)19-4-3-13-31-19/h3-13,21,26H,2H2,1H3,(H,25,27)/b24-18+
InChIKeyVVGSJYXUBKXTOG-HKOYGPOVSA-N
MW479.53 g/mol
LogP4.69
Rot. Bonds9

About N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 6177739) has the molecular formula C21H19F2N3O4S2 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID6177739
Molecular FormulaC21H19F2N3O4S2
Molecular Weight479.53 g/mol
Exact Mass479.08
IUPAC NameN-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESCC/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F2N3O4S2/c1-2-18(14-7-11-17(12-8-14)30-21(22)23)24-25-20(27)15-5-9-16(10-6-15)26-32(28,29)19-4-3-13-31-19/h3-13,21,26H,2H2,1H3,(H,25,27)/b24-18+
InChIKeyVVGSJYXUBKXTOG-HKOYGPOVSA-N
XLogP4.69
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-(difluoromethoxy)phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 37311988
N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6377891
N-ethoxy-4-(thiophen-2-ylsulfonylamino)benzamide
CID 17470879
N-(4-propan-2-yloxyphenyl)thiophene-2-sulfonamide
CID 5002728
methyl 2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 8840841
N-[(Z)-1-(furan-2-yl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6390874
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6904011
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 92674510
ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 4573633
N-[(4-tert-butylphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2382657
N-[1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 4246349
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6047512

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide (CID 6177739) is N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide is CC/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is VVGSJYXUBKXTOG-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H19F2N3O4S2/c1-2-18(14-7-11-17(12-8-14)30-21(22)23)24-25-20(27)15-5-9-16(10-6-15)26-32(28,29)19-4-3-13-31-19/h3-13,21,26H,2H2,1H3,(H,25,27)/b24-18+.
What are the key properties of N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 479.53 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 6177739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).