N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide

C18H22FNO3S — CID 18097055

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C18H22FNO3S/c1-12(2)14-5-8-16(9-6-14)24(21,22)20-13(3)15-7-10-18(23-4)17(19)11-15/h5-13,20H,1-4H3
InChIKeyADMMELSRAWISQN-UHFFFAOYSA-N
MW351.44 g/mol
LogP4.00
Rot. Bonds6

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 18097055) has the molecular formula C18H22FNO3S and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID18097055
Molecular FormulaC18H22FNO3S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C18H22FNO3S/c1-12(2)14-5-8-16(9-6-14)24(21,22)20-13(3)15-7-10-18(23-4)17(19)11-15/h5-13,20H,1-4H3
InChIKeyADMMELSRAWISQN-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
CID 46633618
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217
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-(methanesulfonamido)benzenesulfonamide
CID 47084855
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
2,4-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 18097044
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
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
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24550136
2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 46567252

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide (CID 18097055) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc(C(C)C)cc2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is ADMMELSRAWISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3S/c1-12(2)14-5-8-16(9-6-14)24(21,22)20-13(3)15-7-10-18(23-4)17(19)11-15/h5-13,20H,1-4H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 351.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 18097055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).