N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide

C16H19FN2O5S2 — CID 47084855

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C16H19FN2O5S2/c1-11(12-4-9-16(24-2)15(17)10-12)18-26(22,23)14-7-5-13(6-8-14)19-25(3,20)21/h4-11,18-19H,1-3H3
InChIKeyBFRSCNUCRFMMJA-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.25
Rot. Bonds7

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide (PubChem CID 47084855) has the molecular formula C16H19FN2O5S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
PubChem CID47084855
Molecular FormulaC16H19FN2O5S2
Molecular Weight402.47 g/mol
Exact Mass402.07
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C16H19FN2O5S2/c1-11(12-4-9-16(24-2)15(17)10-12)18-26(22,23)14-7-5-13(6-8-14)19-25(3,20)21/h4-11,18-19H,1-3H3
InChIKeyBFRSCNUCRFMMJA-UHFFFAOYSA-N
XLogP2.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
CID 46633618
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217
2,4-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 18097044
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 38255503
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 46567252
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 43886103

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide (CID 47084855) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide?
The InChIKey is BFRSCNUCRFMMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5S2/c1-11(12-4-9-16(24-2)15(17)10-12)18-26(22,23)14-7-5-13(6-8-14)19-25(3,20)21/h4-11,18-19H,1-3H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide is sourced from PubChem (CID 47084855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).