N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide

C18H18F6N2O3S — CID 88853691

IUPACN-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(CCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C18H18F6N2O3S/c1-30(28,29)26-15-8-11(2-3-16(15)27)4-5-25-10-12-6-13(17(19,20)21)9-14(7-12)18(22,23)24/h2-3,6-9,25-27H,4-5,10H2,1H3
InChIKeyCFJCQAZQNXTOES-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.13
Rot. Bonds7

About N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 88853691) has the molecular formula C18H18F6N2O3S and a molecular weight of 456.41 g/mol. Its IUPAC name is N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID88853691
Molecular FormulaC18H18F6N2O3S
Molecular Weight456.41 g/mol
Exact Mass456.09
IUPAC NameN-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(CCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C18H18F6N2O3S/c1-30(28,29)26-15-8-11(2-3-16(15)27)4-5-25-10-12-6-13(17(19,20)21)9-14(7-12)18(22,23)24/h2-3,6-9,25-27H,4-5,10H2,1H3
InChIKeyCFJCQAZQNXTOES-UHFFFAOYSA-N
XLogP4.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Zinterol
CID 37990
Zinterol Hydrochloride
CID 37989
N-{5-[2-(1,2-Diphenyl-ethylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl}-methanesulfonamide
CID 19073158
N-(5-{2-[1-(3,4-Dimethyl-phenyl)-2-phenyl-ethylamino]-1-hydroxy-ethyl}-2-hydroxy-phenyl)-methanesulfonamide
CID 19073196
N-{5-[2-(1-Benzyl-6-hydroxy-hexylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl}-methanesulfonamide
CID 19073210
(S)-N-(5-(3-(bis(4-(difluoromethoxy)phenyl)methylamino)-2-hydroxypropyl)-2-hydroxyphenyl)methanesulfonamide
CID 44444181
N-(5-{2-[1-(4-Fluoro-phenyl)-2-phenyl-ethylamino]-1-hydroxy-ethyl}-2-hydroxy-phenyl)-methanesulfonamide
CID 44334144
N-{5-[2-(1-Benzyl-hexylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl}-methanesulfonamide
CID 44334164
N-[2-hydroxy-5-[2-(methylamino)ethyl]phenyl]methanesulfonamide;hydrobromide
CID 45260871
N-[5-((R)-2-{[Bis-(4-fluoro-phenyl)-methyl]-amino}-1-hydroxy-ethyl)-2-hydroxy-phenyl]-methanesulfonamide
CID 44333764
Methanesulfonanilide, 5'-(2-(cyclopropylamino)ethyl)-2'-hydroxy-,hydrochloride
CID 3041768
Methanesulfonanilide, 5'-(2-(cyclopropylamino)butyl)-2'-hydroxy-, hydrochloride
CID 3041770

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide (CID 88853691) is N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(CCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is CFJCQAZQNXTOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O3S/c1-30(28,29)26-15-8-11(2-3-16(15)27)4-5-25-10-12-6-13(17(19,20)21)9-14(7-12)18(22,23)24/h2-3,6-9,25-27H,4-5,10H2,1H3.
What are the key properties of N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 456.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 88853691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).