N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide

C17H14F3NO3S2 — CID 91630896

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S2/c18-17(19,20)11-5-7-12(8-6-11)26(23,24)21-9-15(22)14-10-25-16-4-2-1-3-13(14)16/h1-8,10,15,21-22H,9H2
InChIKeyBRBMGQMJEVQVIE-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.93
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 91630896) has the molecular formula C17H14F3NO3S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID91630896
Molecular FormulaC17H14F3NO3S2
Molecular Weight401.43 g/mol
Exact Mass401.04
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S2/c18-17(19,20)11-5-7-12(8-6-11)26(23,24)21-9-15(22)14-10-25-16-4-2-1-3-13(14)16/h1-8,10,15,21-22H,9H2
InChIKeyBRBMGQMJEVQVIE-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-5-methylthiophene-2-sulfonamide
CID 56765475
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 91630898
(S)-1,1,1-trifluoro-2-phenyl-3-(2-thienylsulfonylamino)-2-propanol
CID 95376529
(S)-2-(1-benzothiophen-2-yl)-1-(o-fluorophenylsulfonylamino)-2-propanol
CID 99980328
1-(1-Benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 166441519
(E)-N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-phenylethenesulfonamide
CID 86264007
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)cyclopropanesulfonamide
CID 91630875
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-5-chlorothiophene-2-sulfonamide
CID 91630884
(S)-2-(1-benzothiophen-2-yl)-1-(5,6,7,8-tetrahydro-2-naphthylsulfonylamino)-2-propanol
CID 99980417
(R)-1-(1-benzothiophen-3-yl)-2-(mesylamino)-1-ethanol
CID 100725631
(R)-1-(1-benzothiophen-3-yl)-2-(3-chloro-2-tolylsulfonylamino)-1-ethanol
CID 100725865
(R)-1-(1-benzothiophen-3-yl)-2-(o-bromophenylsulfonylamino)-1-ethanol
CID 100726108

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 91630896) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BRBMGQMJEVQVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S2/c18-17(19,20)11-5-7-12(8-6-11)26(23,24)21-9-15(22)14-10-25-16-4-2-1-3-13(14)16/h1-8,10,15,21-22H,9H2.
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 401.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91630896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).