N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide

C17H15N3O3S3 — CID 99980522

IUPACN-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@@](O)(CNS(=O)(=O)c1cccc2nsnc12)c1cc2ccccc2s1
InChIInChI=1S/C17H15N3O3S3/c1-17(21,15-9-11-5-2-3-7-13(11)24-15)10-18-26(22,23)14-8-4-6-12-16(14)20-25-19-12/h2-9,18,21H,10H2,1H3/t17-/m1/s1
InChIKeyDVOGOPHUELCSQZ-QGZVFWFLSA-N
MW405.53 g/mol
LogP3.09
Rot. Bonds5

About N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 99980522) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID99980522
Molecular FormulaC17H15N3O3S3
Molecular Weight405.53 g/mol
Exact Mass405.03
IUPAC NameN-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@@](O)(CNS(=O)(=O)c1cccc2nsnc12)c1cc2ccccc2s1
InChIInChI=1S/C17H15N3O3S3/c1-17(21,15-9-11-5-2-3-7-13(11)24-15)10-18-26(22,23)14-8-4-6-12-16(14)20-25-19-12/h2-9,18,21H,10H2,1H3/t17-/m1/s1
InChIKeyDVOGOPHUELCSQZ-QGZVFWFLSA-N
XLogP3.09
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 86264004
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 99980328
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide
CID 99980295
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]methanesulfonamide
CID 99980288
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 119101172
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 86264013
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86264022
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]acetamide
CID 99979783
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,2-dimethylpropanamide
CID 47271325

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 99980522) is N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide is C[C@@](O)(CNS(=O)(=O)c1cccc2nsnc12)c1cc2ccccc2s1.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is DVOGOPHUELCSQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c1-17(21,15-9-11-5-2-3-7-13(11)24-15)10-18-26(22,23)14-8-4-6-12-16(14)20-25-19-12/h2-9,18,21H,10H2,1H3/t17-/m1/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 405.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 99980522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).