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

C20H25N2O6S+ — CID 7285871

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H24N2O6S/c1-25-16-3-5-17(6-4-16)29(23,24)21-13-18(22-8-10-26-11-9-22)15-2-7-19-20(12-15)28-14-27-19/h2-7,12,18,21H,8-11,13-14H2,1H3/p+1/t18-/m0/s1
InChIKeyDSEHFAWELBTMDR-SFHVURJKSA-O
MW421.50 g/mol
LogP0.36
Rot. Bonds7

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

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide (PubChem CID 7285871) has the molecular formula C20H25N2O6S+ and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
PubChem CID7285871
Molecular FormulaC20H25N2O6S+
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H24N2O6S/c1-25-16-3-5-17(6-4-16)29(23,24)21-13-18(22-8-10-26-11-9-22)15-2-7-19-20(12-15)28-14-27-19/h2-7,12,18,21H,8-11,13-14H2,1H3/p+1/t18-/m0/s1
InChIKeyDSEHFAWELBTMDR-SFHVURJKSA-O
XLogP0.36
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 7285879
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 7384805
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9460751
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide
CID 7285998
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167644
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 9125339
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 90558041
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 30673568

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide (CID 7285871) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide?
The InChIKey is DSEHFAWELBTMDR-SFHVURJKSA-O. The full InChI is InChI=1S/C20H24N2O6S/c1-25-16-3-5-17(6-4-16)29(23,24)21-13-18(22-8-10-26-11-9-22)15-2-7-19-20(12-15)28-14-27-19/h2-7,12,18,21H,8-11,13-14H2,1H3/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-methoxybenzenesulfonamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide has a molecular weight of 421.50 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxybenzenesulfonamide is sourced from PubChem (CID 7285871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).