N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide

C22H20FNO5S — CID 93207500

IUPACN-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)[C@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C22H20FNO5S/c1-15(16-6-8-17(23)9-7-16)24(18-10-11-21-22(12-18)29-14-28-21)30(25,26)20-5-3-4-19(13-20)27-2/h3-13,15H,14H2,1-2H3/t15-/m1/s1
InChIKeyXBAITYFRJJXZEG-OAHLLOKOSA-N
MW429.47 g/mol
LogP4.52
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide (PubChem CID 93207500) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide
PubChem CID93207500
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)[C@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C22H20FNO5S/c1-15(16-6-8-17(23)9-7-16)24(18-10-11-21-22(12-18)29-14-28-21)30(25,26)20-5-3-4-19(13-20)27-2/h3-13,15H,14H2,1-2H3/t15-/m1/s1
InChIKeyXBAITYFRJJXZEG-OAHLLOKOSA-N
XLogP4.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 93207027
3-methoxy-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023170
N-[(1S)-1-(4-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-3-methoxybenzenesulfonamide
CID 93207637
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46022049
3-fluoro-N-(4-methoxyphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023164
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 46014813
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93179197
4-fluoro-N-[1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 46022138
4-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 93207219
3-methoxy-N-[1-(3-methoxyphenyl)ethyl]-N-phenylbenzenesulfonamide
CID 42842051
3-chloro-N-(4-fluorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207690
N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide
CID 42841994

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide (CID 93207500) is N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)[C@H](C)c2ccc(F)cc2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide?
The InChIKey is XBAITYFRJJXZEG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-15(16-6-8-17(23)9-7-16)24(18-10-11-21-22(12-18)29-14-28-21)30(25,26)20-5-3-4-19(13-20)27-2/h3-13,15H,14H2,1-2H3/t15-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide has a molecular weight of 429.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 93207500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).