N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C20H24N2O7S2 — CID 25376332

IUPACN-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N2O7S2/c23-18-7-5-16(31(26,27)22-9-2-1-3-10-22)13-17(18)21-30(24,25)15-6-8-19-20(14-15)29-12-4-11-28-19/h5-8,13-14,21,23H,1-4,9-12H2
InChIKeySEKSVHWQCXECAR-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.53
Rot. Bonds5

About N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 25376332) has the molecular formula C20H24N2O7S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID25376332
Molecular FormulaC20H24N2O7S2
Molecular Weight468.55 g/mol
Exact Mass468.10
IUPAC NameN-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N2O7S2/c23-18-7-5-16(31(26,27)22-9-2-1-3-10-22)13-17(18)21-30(24,25)15-6-8-19-20(14-15)29-12-4-11-28-19/h5-8,13-14,21,23H,1-4,9-12H2
InChIKeySEKSVHWQCXECAR-UHFFFAOYSA-N
XLogP2.53
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3966312
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25033229
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55362628
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 41170607
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 25376332) is N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is SEKSVHWQCXECAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S2/c23-18-7-5-16(31(26,27)22-9-2-1-3-10-22)13-17(18)21-30(24,25)15-6-8-19-20(14-15)29-12-4-11-28-19/h5-8,13-14,21,23H,1-4,9-12H2.
What are the key properties of N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 468.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 25376332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).