N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H24N2O4S — CID 42344578

IUPACN-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O4S/c23-27(24,17-8-9-19-20(14-17)26-13-12-25-19)21-15-18(22-10-4-5-11-22)16-6-2-1-3-7-16/h1-3,6-9,14,18,21H,4-5,10-13,15H2/t18-/m1/s1
InChIKeyMXONWKCOAGBHSI-GOSISDBHSA-N
MW388.49 g/mol
LogP2.57
Rot. Bonds6

About N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 42344578) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID42344578
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O4S/c23-27(24,17-8-9-19-20(14-17)26-13-12-25-19)21-15-18(22-10-4-5-11-22)16-6-2-1-3-7-16/h1-3,6-9,14,18,21H,4-5,10-13,15H2/t18-/m1/s1
InChIKeyMXONWKCOAGBHSI-GOSISDBHSA-N
XLogP2.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344402
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16933043
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51169408
3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 55533528
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097
N-[(2S)-2-morpholin-4-yl-2-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30836060
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344569
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559247
N-(2-morpholin-4-yl-2-phenylethyl)naphthalene-2-sulfonamide
CID 47023208
N-[(2S)-2-morpholin-4-yl-2-phenylethyl]benzenesulfonamide
CID 746168
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30578528

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 42344578) is N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is MXONWKCOAGBHSI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-27(24,17-8-9-19-20(14-17)26-13-12-25-19)21-15-18(22-10-4-5-11-22)16-6-2-1-3-7-16/h1-3,6-9,14,18,21H,4-5,10-13,15H2/t18-/m1/s1.
What are the key properties of N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 388.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 42344578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).