N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide

C17H14FN5O3S2 — CID 100726501

IUPACN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H](O)c1csc2ccccc12)c1ccc(F)c(-c2nn[nH]n2)c1
InChIInChI=1S/C17H14FN5O3S2/c18-14-6-5-10(7-12(14)17-20-22-23-21-17)28(25,26)19-8-15(24)13-9-27-16-4-2-1-3-11(13)16/h1-7,9,15,19,24H,8H2,(H,20,21,22,23)/t15-/m1/s1
InChIKeyIKYWWQRUHYYDIZ-OAHLLOKOSA-N
MW419.46 g/mol
LogP2.23
Rot. Bonds6

About N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide

N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 100726501) has the molecular formula C17H14FN5O3S2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID100726501
Molecular FormulaC17H14FN5O3S2
Molecular Weight419.46 g/mol
Exact Mass419.05
IUPAC NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H](O)c1csc2ccccc12)c1ccc(F)c(-c2nn[nH]n2)c1
InChIInChI=1S/C17H14FN5O3S2/c18-14-6-5-10(7-12(14)17-20-22-23-21-17)28(25,26)19-8-15(24)13-9-27-16-4-2-1-3-11(13)16/h1-7,9,15,19,24H,8H2,(H,20,21,22,23)/t15-/m1/s1
InChIKeyIKYWWQRUHYYDIZ-OAHLLOKOSA-N
XLogP2.23
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 121179528
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 100726022
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 100726343
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide
CID 121179574
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122293530
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 100726241
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122317339
4-fluoro-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122284170
methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate
CID 122246571
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (CID 100726501) is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is O=S(=O)(NC[C@@H](O)c1csc2ccccc12)c1ccc(F)c(-c2nn[nH]n2)c1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is IKYWWQRUHYYDIZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14FN5O3S2/c18-14-6-5-10(7-12(14)17-20-22-23-21-17)28(25,26)19-8-15(24)13-9-27-16-4-2-1-3-11(13)16/h1-7,9,15,19,24H,8H2,(H,20,21,22,23)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 100726501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).