N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide

C18H23FN2O3S — CID 16890841

IUPACN-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C18H23FN2O3S/c1-21(2)15-8-6-14(7-9-15)5-4-12-20-25(22,23)16-10-11-18(24-3)17(19)13-16/h6-11,13,20H,4-5,12H2,1-3H3
InChIKeyJHLKOJZGSWAHKF-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.81
Rot. Bonds8

About N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 16890841) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID16890841
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC NameN-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C18H23FN2O3S/c1-21(2)15-8-6-14(7-9-15)5-4-12-20-25(22,23)16-10-11-18(24-3)17(19)13-16/h6-11,13,20H,4-5,12H2,1-3H3
InChIKeyJHLKOJZGSWAHKF-UHFFFAOYSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Pnu-177864
CID 9887351
2,3,4,5-Tetrafluoro-6-[(4-methoxyphenyl)methylamino]benzenesulfonamide
CID 127047878
6-Fluoro-1-[(4-methoxyphenyl)sulfonyl]-2-methyl-1,2,3,4-tetrahydroquinoline
CID 2933892
N-[4-(diethylamino)phenyl]-4-methoxybenzenesulfonamide
CID 841703
1-[(4-Methoxyphenyl)sulfonyl]-2-methylindoline
CID 2989329
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-methylbenzenesulfonamide
CID 398712
N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 44582025
N-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3238534
1-(2,3-Dimethylphenyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1147613
N-(3-fluoro-2-methylphenyl)-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 4919375
N-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-4-methyl-benzenesulfonamide
CID 11327137

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 16890841) is N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1F.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is JHLKOJZGSWAHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-21(2)15-8-6-14(7-9-15)5-4-12-20-25(22,23)16-10-11-18(24-3)17(19)13-16/h6-11,13,20H,4-5,12H2,1-3H3.
What are the key properties of N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]propyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16890841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).