N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide

C15H23FN2O3S — CID 18148519

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)N2CCCCCC2)cc1F
InChIInChI=1S/C15H23FN2O3S/c1-12(13-7-8-15(21-2)14(16)11-13)17-22(19,20)18-9-5-3-4-6-10-18/h7-8,11-12,17H,3-6,9-10H2,1-2H3
InChIKeyOBPCCTMGHFXFAP-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.61
Rot. Bonds5

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide (PubChem CID 18148519) has the molecular formula C15H23FN2O3S and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide
PubChem CID18148519
Molecular FormulaC15H23FN2O3S
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)N2CCCCCC2)cc1F
InChIInChI=1S/C15H23FN2O3S/c1-12(13-7-8-15(21-2)14(16)11-13)17-22(19,20)18-9-5-3-4-6-10-18/h7-8,11-12,17H,3-6,9-10H2,1-2H3
InChIKeyOBPCCTMGHFXFAP-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
N-[1-(4-aminophenyl)ethyl]piperidine-1-sulfonamide
CID 43297932
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 38255503
2,4-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 18097044
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
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
2-fluoro-1-methoxy-4-[1-[[methyl(propyl)sulfamoyl]amino]ethyl]benzene
CID 71847521
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
CID 47084855

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide (CID 18148519) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide is COc1ccc(C(C)NS(=O)(=O)N2CCCCCC2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide?
The InChIKey is OBPCCTMGHFXFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O3S/c1-12(13-7-8-15(21-2)14(16)11-13)17-22(19,20)18-9-5-3-4-6-10-18/h7-8,11-12,17H,3-6,9-10H2,1-2H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]azepane-1-sulfonamide has a molecular weight of 330.43 g/mol, XLogP of 2.61, 5 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]azepane-1-sulfonamide is sourced from PubChem (CID 18148519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).