N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide

C19H18F3N3O7S — CID 55454890

IUPACN-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18F3N3O7S/c20-19(21,22)32-13-2-4-14(5-3-13)33(28,29)23-8-7-17(26)24-25-18(27)12-1-6-15-16(11-12)31-10-9-30-15/h1-6,11,23H,7-10H2,(H,24,26)(H,25,27)
InChIKeyUGCKHJFUAJWHPB-UHFFFAOYSA-N
MW489.43 g/mol
LogP1.49
Rot. Bonds7

About N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 55454890) has the molecular formula C19H18F3N3O7S and a molecular weight of 489.43 g/mol. Its IUPAC name is N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID55454890
Molecular FormulaC19H18F3N3O7S
Molecular Weight489.43 g/mol
Exact Mass489.08
IUPAC NameN-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18F3N3O7S/c20-19(21,22)32-13-2-4-14(5-3-13)33(28,29)23-8-7-17(26)24-25-18(27)12-1-6-15-16(11-12)31-10-9-30-15/h1-6,11,23H,7-10H2,(H,24,26)(H,25,27)
InChIKeyUGCKHJFUAJWHPB-UHFFFAOYSA-N
XLogP1.49
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 51.49
H-Bond Donors ≤ 53
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-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24640863
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55570568
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 24548621
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 9400374
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
4-tert-butyl-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 9340595
N-[3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 2090650
3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 41259437
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
4-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethoxy]benzenesulfonamide
CID 47091237

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 55454890) is N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is UGCKHJFUAJWHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O7S/c20-19(21,22)32-13-2-4-14(5-3-13)33(28,29)23-8-7-17(26)24-25-18(27)12-1-6-15-16(11-12)31-10-9-30-15/h1-6,11,23H,7-10H2,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 489.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 55454890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).