N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H25N3O5S — CID 40927940

IUPACN-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCCC1
InChIInChI=1S/C21H25N3O5S/c1-15(21(25)24-10-2-3-11-24)22-16-4-6-17(7-5-16)23-30(26,27)18-8-9-19-20(14-18)29-13-12-28-19/h4-9,14-15,22-23H,2-3,10-13H2,1H3/t15-/m1/s1
InChIKeyRPVJIYNMACKPHM-OAHLLOKOSA-N
MW431.51 g/mol
LogP2.68
Rot. Bonds6

About N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 40927940) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID40927940
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCCC1
InChIInChI=1S/C21H25N3O5S/c1-15(21(25)24-10-2-3-11-24)22-16-4-6-17(7-5-16)23-30(26,27)18-8-9-19-20(14-18)29-13-12-28-19/h4-9,14-15,22-23H,2-3,10-13H2,1H3/t15-/m1/s1
InChIKeyRPVJIYNMACKPHM-OAHLLOKOSA-N
XLogP2.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41119310
N-[4-[[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41119311
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide
CID 42911747
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 18160416
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064921
N-[4-[[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenyl]methanesulfonamide
CID 31268214

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 40927940) is N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCCC1.
What is the InChIKey of N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is RPVJIYNMACKPHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15(21(25)24-10-2-3-11-24)22-16-4-6-17(7-5-16)23-30(26,27)18-8-9-19-20(14-18)29-13-12-28-19/h4-9,14-15,22-23H,2-3,10-13H2,1H3/t15-/m1/s1.
What are the key properties of N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 431.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 40927940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).