N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide

C22H29F3N2O3S — CID 70526145

IUPACN-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H29F3N2O3S/c1-3-4-12-31(29,30)27-20-10-8-17(9-11-20)13-16(2)26-15-21(28)18-6-5-7-19(14-18)22(23,24)25/h5-11,14,16,21,26-28H,3-4,12-13,15H2,1-2H3
InChIKeyMZSCKVRDNIFTTR-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.50
Rot. Bonds11

About N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide

N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide (PubChem CID 70526145) has the molecular formula C22H29F3N2O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide
PubChem CID70526145
Molecular FormulaC22H29F3N2O3S
Molecular Weight458.55 g/mol
Exact Mass458.19
IUPAC NameN-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H29F3N2O3S/c1-3-4-12-31(29,30)27-20-10-8-17(9-11-20)13-16(2)26-15-21(28)18-6-5-7-19(14-18)22(23,24)25/h5-11,14,16,21,26-28H,3-4,12-13,15H2,1-2H3
InChIKeyMZSCKVRDNIFTTR-UHFFFAOYSA-N
XLogP4.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide (CID 70526145) is N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide?
The InChIKey is MZSCKVRDNIFTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3S/c1-3-4-12-31(29,30)27-20-10-8-17(9-11-20)13-16(2)26-15-21(28)18-6-5-7-19(14-18)22(23,24)25/h5-11,14,16,21,26-28H,3-4,12-13,15H2,1-2H3.
What are the key properties of N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide?
N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide has a molecular weight of 458.55 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 70526145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).