N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide

C17H16FNO3S2 — CID 100725771

IUPACN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)c1csc2ccccc12
InChIInChI=1S/C17H16FNO3S2/c1-11-8-12(18)6-7-17(11)24(21,22)19-9-15(20)14-10-23-16-5-3-2-4-13(14)16/h2-8,10,15,19-20H,9H2,1H3/t15-/m1/s1
InChIKeyRQNOTJIERRLMCI-OAHLLOKOSA-N
MW365.45 g/mol
LogP3.36
Rot. Bonds5

About N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 100725771) has the molecular formula C17H16FNO3S2 and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID100725771
Molecular FormulaC17H16FNO3S2
Molecular Weight365.45 g/mol
Exact Mass365.06
IUPAC NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)c1csc2ccccc12
InChIInChI=1S/C17H16FNO3S2/c1-11-8-12(18)6-7-17(11)24(21,22)19-9-15(20)14-10-23-16-5-3-2-4-13(14)16/h2-8,10,15,19-20H,9H2,1H3/t15-/m1/s1
InChIKeyRQNOTJIERRLMCI-OAHLLOKOSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)-3-methylbenzenesulfonamide
CID 56764044
1-(4-fluorophenyl)-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)methanesulfonamide
CID 56764045
4-fluoro-N-({5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl}methyl)-2-methylbenzene-1-sulfonamide
CID 71804671
2-[2-(Dimethylsulfamoylamino)-1-hydroxyethyl]-1-benzothiophene
CID 71967723
2-[2-[[Ethyl(methyl)sulfamoyl]amino]-1-hydroxyethyl]-1-benzothiophene
CID 84589582
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 91630898
(S)-2-(1-benzothiophen-2-yl)-1-(o-fluorophenylsulfonylamino)-2-propanol
CID 99980328
N-(3-hydroxy-3-(naphthalen-1-yl)propyl)thiophene-2-sulfonamide
CID 71787944
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-3-yl)-2-hydroxyethyl)cyclopropanesulfonamide
CID 91630875
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-5-chlorothiophene-2-sulfonamide
CID 91630884

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 100725771) is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)c1csc2ccccc12.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is RQNOTJIERRLMCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16FNO3S2/c1-11-8-12(18)6-7-17(11)24(21,22)19-9-15(20)14-10-23-16-5-3-2-4-13(14)16/h2-8,10,15,19-20H,9H2,1H3/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 365.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 100725771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).