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

C18H16F3NO3S2 — CID 86264020

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(O)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C18H16F3NO3S2/c1-17(23,16-10-12-4-2-3-5-15(12)26-16)11-22-27(24,25)14-8-6-13(7-9-14)18(19,20)21/h2-10,22-23H,11H2,1H3
InChIKeyNNWVRVORPWFQGS-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.11
Rot. Bonds5

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

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 86264020) has the molecular formula C18H16F3NO3S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID86264020
Molecular FormulaC18H16F3NO3S2
Molecular Weight415.46 g/mol
Exact Mass415.05
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(O)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C18H16F3NO3S2/c1-17(23,16-10-12-4-2-3-5-15(12)26-16)11-22-27(24,25)14-8-6-13(7-9-14)18(19,20)21/h2-10,22-23H,11H2,1H3
InChIKeyNNWVRVORPWFQGS-UHFFFAOYSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 86264025
(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
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-5-methylthiophene-2-sulfonamide
CID 86264006
(E)-N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-phenylethenesulfonamide
CID 86264007
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-5-chloro-2-methylbenzenesulfonamide
CID 86264014
(S)-2-(1-benzothiophen-2-yl)-1-(mesylamino)-2-propanol
CID 99980291
(S)-2-(1-benzothiophen-2-yl)-1-(5,6,7,8-tetrahydro-2-naphthylsulfonylamino)-2-propanol
CID 99980417
(S)-2-(1-benzothiophen-2-yl)-1-(o-bromophenylsulfonylamino)-2-propanol
CID 99980468
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide
CID 174615760
2-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophene-3-sulfonamide
CID 65738213
2-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1-benzothiophene-3-sulfonamide
CID 65743648

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide (CID 86264020) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide is CC(O)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NNWVRVORPWFQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S2/c1-17(23,16-10-12-4-2-3-5-15(12)26-16)11-22-27(24,25)14-8-6-13(7-9-14)18(19,20)21/h2-10,22-23H,11H2,1H3.
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 415.46 g/mol, XLogP of 4.11, 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-2-yl)-2-hydroxypropyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 86264020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).