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

C22H32FN3O3S — CID 12952456

IUPAC2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C(O)CNC(C)CCc2ccc(F)cc2)cc1S(N)(=O)=O
InChIInChI=1S/C22H32FN3O3S/c1-4-26(5-2)20-13-10-18(14-22(20)30(24,28)29)21(27)15-25-16(3)6-7-17-8-11-19(23)12-9-17/h8-14,16,21,25,27H,4-7,15H2,1-3H3,(H2,24,28,29)
InChIKeyUFWAKHHGRABGTN-UHFFFAOYSA-N
MW437.58 g/mol
LogP2.96
Rot. Bonds11

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

2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (PubChem CID 12952456) has the molecular formula C22H32FN3O3S and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
PubChem CID12952456
Molecular FormulaC22H32FN3O3S
Molecular Weight437.58 g/mol
Exact Mass437.21
IUPAC Name2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C(O)CNC(C)CCc2ccc(F)cc2)cc1S(N)(=O)=O
InChIInChI=1S/C22H32FN3O3S/c1-4-26(5-2)20-13-10-18(14-22(20)30(24,28)29)21(27)15-25-16(3)6-7-17-8-11-19(23)12-9-17/h8-14,16,21,25,27H,4-7,15H2,1-3H3,(H2,24,28,29)
InChIKeyUFWAKHHGRABGTN-UHFFFAOYSA-N
XLogP2.96
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.96
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-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The IUPAC name of 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (CID 12952456) is 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.
What is the SMILES notation for 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The canonical SMILES for 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is CCN(CC)c1ccc(C(O)CNC(C)CCc2ccc(F)cc2)cc1S(N)(=O)=O.
What is the InChIKey of 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The InChIKey is UFWAKHHGRABGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3S/c1-4-26(5-2)20-13-10-18(14-22(20)30(24,28)29)21(27)15-25-16(3)6-7-17-8-11-19(23)12-9-17/h8-14,16,21,25,27H,4-7,15H2,1-3H3,(H2,24,28,29).
What are the key properties of 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide has a molecular weight of 437.58 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is sourced from PubChem (CID 12952456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).