N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide

C20H24FN2O5S+ — CID 7285879

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)ccc1F
InChIInChI=1S/C20H23FN2O5S/c1-14-10-16(3-4-17(14)21)29(24,25)22-12-18(23-6-8-26-9-7-23)15-2-5-19-20(11-15)28-13-27-19/h2-5,10-11,18,22H,6-9,12-13H2,1H3/p+1/t18-/m0/s1
InChIKeyGJPKEMGUODKSEE-SFHVURJKSA-O
MW423.49 g/mol
LogP0.80
Rot. Bonds6

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 7285879) has the molecular formula C20H24FN2O5S+ and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID7285879
Molecular FormulaC20H24FN2O5S+
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)ccc1F
InChIInChI=1S/C20H23FN2O5S/c1-14-10-16(3-4-17(14)21)29(24,25)22-12-18(23-6-8-26-9-7-23)15-2-5-19-20(11-15)28-13-27-19/h2-5,10-11,18,22H,6-9,12-13H2,1H3/p+1/t18-/m0/s1
InChIKeyGJPKEMGUODKSEE-SFHVURJKSA-O
XLogP0.80
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
CID 7285871
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 30673568
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide
CID 7285998
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
CID 7280717
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
CID 124759644
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 7498210
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 16810191

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 7285879) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)ccc1F.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is GJPKEMGUODKSEE-SFHVURJKSA-O. The full InChI is InChI=1S/C20H23FN2O5S/c1-14-10-16(3-4-17(14)21)29(24,25)22-12-18(23-6-8-26-9-7-23)15-2-5-19-20(11-15)28-13-27-19/h2-5,10-11,18,22H,6-9,12-13H2,1H3/p+1/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 7285879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).