N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C19H20N2O5S — CID 8841812

IUPACN-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C1CCCN1c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N2O5S/c22-19-7-3-10-21(19)16-6-2-1-5-15(16)20-27(23,24)14-8-9-17-18(13-14)26-12-4-11-25-17/h1-2,5-6,8-9,13,20H,3-4,7,10-12H2
InChIKeyHKYUOFXYQYVSRD-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.78
Rot. Bonds4

About N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 8841812) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID8841812
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C1CCCN1c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N2O5S/c22-19-7-3-10-21(19)16-6-2-1-5-15(16)20-27(23,24)14-8-9-17-18(13-14)26-12-4-11-25-17/h1-2,5-6,8-9,13,20H,3-4,7,10-12H2
InChIKeyHKYUOFXYQYVSRD-UHFFFAOYSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8841739
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7635815
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2444334
4-methyl-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 25358999
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26955394
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
N-[2-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonamide
CID 60675578
2,5-difluoro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8841824
N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148581
4-(2-oxopyrrolidin-1-yl)-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 8823611
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 18166634
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 8841812) is N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=C1CCCN1c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is HKYUOFXYQYVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-19-7-3-10-21(19)16-6-2-1-5-15(16)20-27(23,24)14-8-9-17-18(13-14)26-12-4-11-25-17/h1-2,5-6,8-9,13,20H,3-4,7,10-12H2.
What are the key properties of N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 388.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 8841812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).