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

C20H23FN2O6S — CID 30673568

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1F
InChIInChI=1S/C20H23FN2O6S/c1-26-18-5-3-15(11-16(18)21)30(24,25)22-12-17(23-6-8-27-9-7-23)14-2-4-19-20(10-14)29-13-28-19/h2-5,10-11,17,22H,6-9,12-13H2,1H3/t17-/m1/s1
InChIKeyDWBJSQSWRSGAFE-QGZVFWFLSA-N
MW438.48 g/mol
LogP1.91
Rot. Bonds7

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

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 30673568) has the molecular formula C20H23FN2O6S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID30673568
Molecular FormulaC20H23FN2O6S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1F
InChIInChI=1S/C20H23FN2O6S/c1-26-18-5-3-15(11-16(18)21)30(24,25)22-12-17(23-6-8-27-9-7-23)14-2-4-19-20(10-14)29-13-28-19/h2-5,10-11,17,22H,6-9,12-13H2,1H3/t17-/m1/s1
InChIKeyDWBJSQSWRSGAFE-QGZVFWFLSA-N
XLogP1.91
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 30673567
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
3-fluoro-4-methoxy-N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 30606873
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 16810191
2-(1,3-benzodioxol-5-yl)-N-(ethylsulfamoyl)-2-morpholin-4-ylethanamine
CID 110626613
3,4-difluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42891982
3,4-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578479
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 30634002
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 30674112
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30578528
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344569

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 30673568) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1F.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is DWBJSQSWRSGAFE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23FN2O6S/c1-26-18-5-3-15(11-16(18)21)30(24,25)22-12-17(23-6-8-27-9-7-23)14-2-4-19-20(10-14)29-13-28-19/h2-5,10-11,17,22H,6-9,12-13H2,1H3/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 438.48 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 30673568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).