N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C21H23BrN2O5S — CID 25033229

IUPACN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C21H23BrN2O5S/c22-15-5-7-17(21(25)24-9-2-1-3-10-24)18(13-15)23-30(26,27)16-6-8-19-20(14-16)29-12-4-11-28-19/h5-8,13-14,23H,1-4,9-12H2
InChIKeyGHOYVTHDVNIQEL-UHFFFAOYSA-N
MW495.40 g/mol
LogP4.04
Rot. Bonds4

About N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 25033229) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID25033229
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC NameN-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C21H23BrN2O5S/c22-15-5-7-17(21(25)24-9-2-1-3-10-24)18(13-15)23-30(26,27)16-6-8-19-20(14-16)29-12-4-11-28-19/h5-8,13-14,23H,1-4,9-12H2
InChIKeyGHOYVTHDVNIQEL-UHFFFAOYSA-N
XLogP4.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433
N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55543134
N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25376332
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-fluorobenzamide
CID 71941167
N-[2-(azepane-1-carbonyl)-5-bromophenyl]quinoxaline-5-sulfonamide
CID 11752167
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
N-[2-(pyrrolidine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 1095030
N-[2-(piperidine-1-carbonyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 17492426
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 24545318
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 25033229) is N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCCCC1.
What is the InChIKey of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is GHOYVTHDVNIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c22-15-5-7-17(21(25)24-9-2-1-3-10-24)18(13-15)23-30(26,27)16-6-8-19-20(14-16)29-12-4-11-28-19/h5-8,13-14,23H,1-4,9-12H2.
What are the key properties of N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 495.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 25033229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).