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

C21H23N3O6S — CID 55570568

IUPACN-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N3O6S/c25-20(22-23-21(26)15-4-9-18-19(13-15)30-12-11-29-18)10-3-14-1-7-17(8-2-14)31(27,28)24-16-5-6-16/h1-2,4,7-9,13,16,24H,3,5-6,10-12H2,(H,22,25)(H,23,26)
InChIKeyXBRHIZPYBKFFHJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.29
Rot. Bonds7

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

N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide (PubChem CID 55570568) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
PubChem CID55570568
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N3O6S/c25-20(22-23-21(26)15-4-9-18-19(13-15)30-12-11-29-18)10-3-14-1-7-17(8-2-14)31(27,28)24-16-5-6-16/h1-2,4,7-9,13,16,24H,3,5-6,10-12H2,(H,22,25)(H,23,26)
InChIKeyXBRHIZPYBKFFHJ-UHFFFAOYSA-N
XLogP1.29
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 18159216
N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
CID 55687381
N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55772952
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
CID 55577808
N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide
CID 55455159
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(cyclohexylsulfamoyl)phenyl]propanamide
CID 126236174
N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 55454890
N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454332
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N-cyclopropyl-4-[3-[2-[2-(4-methylanilino)acetyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 56504390
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24640863

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide (CID 55570568) is N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide is O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is XBRHIZPYBKFFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-20(22-23-21(26)15-4-9-18-19(13-15)30-12-11-29-18)10-3-14-1-7-17(8-2-14)31(27,28)24-16-5-6-16/h1-2,4,7-9,13,16,24H,3,5-6,10-12H2,(H,22,25)(H,23,26).
What are the key properties of N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 55570568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).