N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide

C23H21N5O6S2 — CID 123273839

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C23H21N5O6S2/c29-21-13-15(10-11-20(21)28-14-22(30)27-36(28,33)34)12-19(23-24-17-8-4-5-9-18(17)25-23)26-35(31,32)16-6-2-1-3-7-16/h1-11,13-14,19,26-27,29-30H,12H2,(H,24,25)/t19-/m0/s1
InChIKeyXKQXPUVUOGSDOL-IBGZPJMESA-N
MW527.58 g/mol
LogP2.54
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 123273839) has the molecular formula C23H21N5O6S2 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID123273839
Molecular FormulaC23H21N5O6S2
Molecular Weight527.58 g/mol
Exact Mass527.09
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C23H21N5O6S2/c29-21-13-15(10-11-20(21)28-14-22(30)27-36(28,33)34)12-19(23-24-17-8-4-5-9-18(17)25-23)26-35(31,32)16-6-2-1-3-7-16/h1-11,13-14,19,26-27,29-30H,12H2,(H,24,25)/t19-/m0/s1
InChIKeyXKQXPUVUOGSDOL-IBGZPJMESA-N
XLogP2.54
TPSA164.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
CID 91233335
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 23646427
2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
CID 91063308
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11607043
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide
CID 11671927
N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 90695473
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11607214
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide
CID 11520426

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide (CID 123273839) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide is O=S(=O)(N[C@@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)c1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is XKQXPUVUOGSDOL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N5O6S2/c29-21-13-15(10-11-20(21)28-14-22(30)27-36(28,33)34)12-19(23-24-17-8-4-5-9-18(17)25-23)26-35(31,32)16-6-2-1-3-7-16/h1-11,13-14,19,26-27,29-30H,12H2,(H,24,25)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 527.58 g/mol, XLogP of 2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 123273839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).