2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide

C20H28FN3O3S — CID 12952459

IUPAC2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCC(CCc1cccc(F)c1)NCC(O)c1ccc(N(C)C)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H28FN3O3S/c1-14(7-8-15-5-4-6-17(21)11-15)23-13-19(25)16-9-10-18(24(2)3)20(12-16)28(22,26)27/h4-6,9-12,14,19,23,25H,7-8,13H2,1-3H3,(H2,22,26,27)
InChIKeyLTDWCWRBIOQEST-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.18
Rot. Bonds9

About 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide

2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (PubChem CID 12952459) has the molecular formula C20H28FN3O3S and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
PubChem CID12952459
Molecular FormulaC20H28FN3O3S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCC(CCc1cccc(F)c1)NCC(O)c1ccc(N(C)C)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H28FN3O3S/c1-14(7-8-15-5-4-6-17(21)11-15)23-13-19(25)16-9-10-18(24(2)3)20(12-16)28(22,26)27/h4-6,9-12,14,19,23,25H,7-8,13H2,1-3H3,(H2,22,26,27)
InChIKeyLTDWCWRBIOQEST-UHFFFAOYSA-N
XLogP2.18
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The IUPAC name of 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (CID 12952459) is 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.
What is the SMILES notation for 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The canonical SMILES for 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is CC(CCc1cccc(F)c1)NCC(O)c1ccc(N(C)C)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The InChIKey is LTDWCWRBIOQEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3S/c1-14(7-8-15-5-4-6-17(21)11-15)23-13-19(25)16-9-10-18(24(2)3)20(12-16)28(22,26)27/h4-6,9-12,14,19,23,25H,7-8,13H2,1-3H3,(H2,22,26,27).
What are the key properties of 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide has a molecular weight of 409.53 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is sourced from PubChem (CID 12952459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).