N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C21H24FN3O7S — CID 32790776

IUPACN-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@H](Oc1ccccc1F)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H24FN3O7S/c1-14(32-17-7-4-3-6-16(17)22)21(27)24-23-20(26)13-25(2)33(28,29)15-8-9-18-19(12-15)31-11-5-10-30-18/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyBFKGZEHBIRLLGC-AWEZNQCLSA-N
MW481.50 g/mol
LogP1.22
Rot. Bonds7

About N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 32790776) has the molecular formula C21H24FN3O7S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID32790776
Molecular FormulaC21H24FN3O7S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@H](Oc1ccccc1F)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H24FN3O7S/c1-14(32-17-7-4-3-6-16(17)22)21(27)24-23-20(26)13-25(2)33(28,29)15-8-9-18-19(12-15)31-11-5-10-30-18/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyBFKGZEHBIRLLGC-AWEZNQCLSA-N
XLogP1.22
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42924057
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555
N-methyl-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24650680
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 24650732
N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32686477
methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate
CID 97256622
4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 7761024
2-(2-fluorophenoxy)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 51156370

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 32790776) is N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@H](Oc1ccccc1F)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is BFKGZEHBIRLLGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24FN3O7S/c1-14(32-17-7-4-3-6-16(17)22)21(27)24-23-20(26)13-25(2)33(28,29)15-8-9-18-19(12-15)31-11-5-10-30-18/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m0/s1.
What are the key properties of N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 481.50 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 32790776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).