N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C21H23NO3S2 — CID 99980417

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESC[C@](O)(CNS(=O)(=O)c1ccc2c(c1)CCCC2)c1cc2ccccc2s1
InChIInChI=1S/C21H23NO3S2/c1-21(23,20-13-17-8-4-5-9-19(17)26-20)14-22-27(24,25)18-11-10-15-6-2-3-7-16(15)12-18/h4-5,8-13,22-23H,2-3,6-7,14H2,1H3/t21-/m0/s1
InChIKeyGQWWBHXYTVTYPB-NRFANRHFSA-N
MW401.55 g/mol
LogP3.97
Rot. Bonds5

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 99980417) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID99980417
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESC[C@](O)(CNS(=O)(=O)c1ccc2c(c1)CCCC2)c1cc2ccccc2s1
InChIInChI=1S/C21H23NO3S2/c1-21(23,20-13-17-8-4-5-9-19(17)26-20)14-22-27(24,25)18-11-10-15-6-2-3-7-16(15)12-18/h4-5,8-13,22-23H,2-3,6-7,14H2,1H3/t21-/m0/s1
InChIKeyGQWWBHXYTVTYPB-NRFANRHFSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide with MolForge

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Related Compounds

(S)-2-(1-benzothiophen-2-yl)-1-(o-fluorophenylsulfonylamino)-2-propanol
CID 99980328
N-(2-hydroxy-2-(thiophen-2-yl)propyl)-2,4,5-trimethylbenzenesulfonamide
CID 71782473
N-(2-hydroxy-2-(4-(methylthio)phenyl)ethyl)naphthalene-1-sulfonamide
CID 71803865
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
(S)-2-(1-benzothiophen-2-yl)-1-(mesylamino)-2-propanol
CID 99980291
(S)-2-(1-benzothiophen-2-yl)-1-(o-bromophenylsulfonylamino)-2-propanol
CID 99980468
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-fluorobenzenesulfonamide
CID 86264004
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide
CID 86264009
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 86264020
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 91630881
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 91630896

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 99980417) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is C[C@](O)(CNS(=O)(=O)c1ccc2c(c1)CCCC2)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is GQWWBHXYTVTYPB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO3S2/c1-21(23,20-13-17-8-4-5-9-19(17)26-20)14-22-27(24,25)18-11-10-15-6-2-3-7-16(15)12-18/h4-5,8-13,22-23H,2-3,6-7,14H2,1H3/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 401.55 g/mol, XLogP of 3.97, 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-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 99980417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).