N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C22H18F2N2O5S — CID 24636529

IUPACN-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H18F2N2O5S/c23-18-8-7-17(13-19(18)24)32(28,29)26-16-5-3-15(4-6-16)25-22(27)14-2-9-20-21(12-14)31-11-1-10-30-20/h2-9,12-13,26H,1,10-11H2,(H,25,27)
InChIKeyNCEBXAFHMVBPSV-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.18
Rot. Bonds5

About N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 24636529) has the molecular formula C22H18F2N2O5S and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID24636529
Molecular FormulaC22H18F2N2O5S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC NameN-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H18F2N2O5S/c23-18-8-7-17(13-19(18)24)32(28,29)26-16-5-3-15(4-6-16)25-22(27)14-2-9-20-21(12-14)31-11-1-10-30-20/h2-9,12-13,26H,1,10-11H2,(H,25,27)
InChIKeyNCEBXAFHMVBPSV-UHFFFAOYSA-N
XLogP4.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-4-(dimethylamino)benzamide
CID 24571318
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
N-(4-bromophenyl)-4-[(3,4-difluorophenyl)sulfonylamino]benzamide
CID 2374061
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-4-(dimethylsulfamoyl)benzamide
CID 24636547
N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide
CID 46535085
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-fluorophenyl]acetamide
CID 55558783
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
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-fluorobenzamide
CID 55349327
N'-(3,4-difluorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523745

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 24636529) is N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is NCEBXAFHMVBPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O5S/c23-18-8-7-17(13-19(18)24)32(28,29)26-16-5-3-15(4-6-16)25-22(27)14-2-9-20-21(12-14)31-11-1-10-30-20/h2-9,12-13,26H,1,10-11H2,(H,25,27).
What are the key properties of N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 24636529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).