3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide

C20H23N3O4S — CID 55533528

IUPAC3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCC(c3ccccc3)N3CCCC3)cc2N1
InChIInChI=1S/C20H23N3O4S/c24-20-14-27-19-9-8-16(12-17(19)22-20)28(25,26)21-13-18(23-10-4-5-11-23)15-6-2-1-3-7-15/h1-3,6-9,12,18,21H,4-5,10-11,13-14H2,(H,22,24)
InChIKeyPXOQLUKFXOWMJW-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.13
Rot. Bonds6

About 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide

3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 55533528) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID55533528
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCC(c3ccccc3)N3CCCC3)cc2N1
InChIInChI=1S/C20H23N3O4S/c24-20-14-27-19-9-8-16(12-17(19)22-20)28(25,26)21-13-18(23-10-4-5-11-23)15-6-2-1-3-7-15/h1-3,6-9,12,18,21H,4-5,10-11,13-14H2,(H,22,24)
InChIKeyPXOQLUKFXOWMJW-UHFFFAOYSA-N
XLogP2.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55540133
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344402
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497493
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559247
N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615812

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 55533528) is 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)NCC(c3ccccc3)N3CCCC3)cc2N1.
What is the InChIKey of 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is PXOQLUKFXOWMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-20-14-27-19-9-8-16(12-17(19)22-20)28(25,26)21-13-18(23-10-4-5-11-23)15-6-2-1-3-7-15/h1-3,6-9,12,18,21H,4-5,10-11,13-14H2,(H,22,24).
What are the key properties of 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 55533528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).