N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C22H18F3N3O5S — CID 25481537

IUPACN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H18F3N3O5S/c23-22(24,25)14-2-8-18(26-13-14)21(29)27-15-3-5-16(6-4-15)28-34(30,31)17-7-9-19-20(12-17)33-11-1-10-32-19/h2-9,12-13,28H,1,10-11H2,(H,27,29)
InChIKeyUNEUUJISMYPTTN-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.31
Rot. Bonds5

About N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 25481537) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID25481537
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H18F3N3O5S/c23-22(24,25)14-2-8-18(26-13-14)21(29)27-15-3-5-16(6-4-15)28-34(30,31)17-7-9-19-20(12-17)33-11-1-10-32-19/h2-9,12-13,28H,1,10-11H2,(H,27,29)
InChIKeyUNEUUJISMYPTTN-UHFFFAOYSA-N
XLogP4.31
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 24588305
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 24636529
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 55719246
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
2-chloro-4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzamide
CID 55641489
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 30158260
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzene-1,3-dicarboxamide
CID 2113497

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 25481537) is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is UNEUUJISMYPTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c23-22(24,25)14-2-8-18(26-13-14)21(29)27-15-3-5-16(6-4-15)28-34(30,31)17-7-9-19-20(12-17)33-11-1-10-32-19/h2-9,12-13,28H,1,10-11H2,(H,27,29).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 493.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 25481537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).