N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide

C17H17FN2O5S — CID 46535085

IUPACN-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1F
InChIInChI=1S/C17H17FN2O5S/c1-11(21)19-15-9-12(3-5-14(15)18)20-26(22,23)13-4-6-16-17(10-13)25-8-2-7-24-16/h3-6,9-10,20H,2,7-8H2,1H3,(H,19,21)
InChIKeyKGBQJMBBTCOJJQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.75
Rot. Bonds4

About N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide

N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide (PubChem CID 46535085) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide
PubChem CID46535085
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC NameN-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1F
InChIInChI=1S/C17H17FN2O5S/c1-11(21)19-15-9-12(3-5-14(15)18)20-26(22,23)13-4-6-16-17(10-13)25-8-2-7-24-16/h3-6,9-10,20H,2,7-8H2,1H3,(H,19,21)
InChIKeyKGBQJMBBTCOJJQ-UHFFFAOYSA-N
XLogP2.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-fluorophenyl]acetamide
CID 55558783
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 24636529
N-[2-fluoro-5-[(4-methoxyphenyl)sulfonylamino]phenyl]acetamide
CID 46603660
N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 55537416
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-[5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656740
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 8500598
N-[5-[(3,4-diethoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656762
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide
CID 55895903

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide (CID 46535085) is N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide is CC(=O)Nc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1F.
What is the InChIKey of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide?
The InChIKey is KGBQJMBBTCOJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-11(21)19-15-9-12(3-5-14(15)18)20-26(22,23)13-4-6-16-17(10-13)25-8-2-7-24-16/h3-6,9-10,20H,2,7-8H2,1H3,(H,19,21).
What are the key properties of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide?
N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide has a molecular weight of 380.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide is sourced from PubChem (CID 46535085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).