N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C18H21N5O6S — CID 18288057

IUPACN-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NNC(=O)c1cnccn1
InChIInChI=1S/C18H21N5O6S/c24-17(22-23-18(25)14-12-19-7-8-20-14)3-1-6-21-30(26,27)13-4-5-15-16(11-13)29-10-2-9-28-15/h4-5,7-8,11-12,21H,1-3,6,9-10H2,(H,22,24)(H,23,25)
InChIKeyBCUFTVHYVJSLGY-UHFFFAOYSA-N
MW435.46 g/mol
LogP0.16
Rot. Bonds7

About N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 18288057) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID18288057
Molecular FormulaC18H21N5O6S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC NameN-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NNC(=O)c1cnccn1
InChIInChI=1S/C18H21N5O6S/c24-17(22-23-18(25)14-12-19-7-8-20-14)3-1-6-21-30(26,27)13-4-5-15-16(11-13)29-10-2-9-28-15/h4-5,7-8,11-12,21H,1-3,6,9-10H2,(H,22,24)(H,23,25)
InChIKeyBCUFTVHYVJSLGY-UHFFFAOYSA-N
XLogP0.16
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 22109191
N-[3-oxo-3-[2-(pyrazine-2-carbonyl)hydrazinyl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24638031
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32686477
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24640863
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
CID 17435477
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 18288057) is N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NNC(=O)c1cnccn1.
What is the InChIKey of N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is BCUFTVHYVJSLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6S/c24-17(22-23-18(25)14-12-19-7-8-20-14)3-1-6-21-30(26,27)13-4-5-15-16(11-13)29-10-2-9-28-15/h4-5,7-8,11-12,21H,1-3,6,9-10H2,(H,22,24)(H,23,25).
What are the key properties of N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 435.46 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 18288057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).