N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide

C16H20F3NO3S2 — CID 58713403

IUPACN-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCCCN(C[C@H](C)O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C16H20F3NO3S2/c1-4-7-20(9-10(2)21)25(22,23)15-11(3)13-8-12(16(17,18)19)5-6-14(13)24-15/h5-6,8,10,21H,4,7,9H2,1-3H3/t10-/m0/s1
InChIKeyGXHVTKRIEYAQNO-JTQLQIEISA-N
MW395.47 g/mol
LogP4.01
Rot. Bonds6

About N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide

N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (PubChem CID 58713403) has the molecular formula C16H20F3NO3S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
PubChem CID58713403
Molecular FormulaC16H20F3NO3S2
Molecular Weight395.47 g/mol
Exact Mass395.08
IUPAC NameN-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCCCN(C[C@H](C)O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C16H20F3NO3S2/c1-4-7-20(9-10(2)21)25(22,23)15-11(3)13-8-12(16(17,18)19)5-6-14(13)24-15/h5-6,8,10,21H,4,7,9H2,1-3H3/t10-/m0/s1
InChIKeyGXHVTKRIEYAQNO-JTQLQIEISA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
CID 58713127
3-chloro-N-(2-hydroxypropyl)-N-propyl-1-benzothiophene-2-sulfonamide
CID 141094629
N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713396
ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207
3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
CID 58713040
N-[(2S)-2-hydroxypropyl]-N-propylbenzenesulfonamide
CID 59164206
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
CID 162579901
N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713165
2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 141094637
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58713312

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (CID 58713403) is N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is CCCN(C[C@H](C)O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is GXHVTKRIEYAQNO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20F3NO3S2/c1-4-7-20(9-10(2)21)25(22,23)15-11(3)13-8-12(16(17,18)19)5-6-14(13)24-15/h5-6,8,10,21H,4,7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 395.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).