N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide

C19H26FN3O3S — CID 20962682

IUPACN-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N(C)C)cc1F
InChIInChI=1S/C19H26FN3O3S/c1-22(2)15-8-6-14(7-9-15)18(23(3)4)13-21-27(24,25)16-10-11-19(26-5)17(20)12-16/h6-12,18,21H,13H2,1-5H3
InChIKeyICGWEMWMXLVONO-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.48
Rot. Bonds8

About N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 20962682) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID20962682
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC NameN-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N(C)C)cc1F
InChIInChI=1S/C19H26FN3O3S/c1-22(2)15-8-6-14(7-9-15)18(23(3)4)13-21-27(24,25)16-10-11-19(26-5)17(20)12-16/h6-12,18,21H,13H2,1-5H3
InChIKeyICGWEMWMXLVONO-UHFFFAOYSA-N
XLogP2.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 16890439
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluorobenzenesulfonamide
CID 20962685
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 7497842
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 51169700
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]naphthalene-2-sulfonamide
CID 7497879
[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497813
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 43956494
3-fluoro-4-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824953
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-fluorobenzenesulfonamide
CID 7497838
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490
3-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 90534836
3-fluoro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 90536544

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 20962682) is N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N(C)C)cc1F.
What is the InChIKey of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is ICGWEMWMXLVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-22(2)15-8-6-14(7-9-15)18(23(3)4)13-21-27(24,25)16-10-11-19(26-5)17(20)12-16/h6-12,18,21H,13H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 395.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 20962682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).