N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide

C24H21BrN4O5S2 — CID 11607249

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Br)S(=O)(=O)N1
InChIInChI=1S/C24H21BrN4O5S2/c25-18-12-15(10-11-17(18)22-14-23(30)29-36(22,33)34)13-21(24-26-19-8-4-5-9-20(19)27-24)28-35(31,32)16-6-2-1-3-7-16/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1
InChIKeyOENZVDXWLVYZJT-HMTLIYDFSA-N
MW589.49 g/mol
LogP3.48
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 11607249) has the molecular formula C24H21BrN4O5S2 and a molecular weight of 589.49 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID11607249
Molecular FormulaC24H21BrN4O5S2
Molecular Weight589.49 g/mol
Exact Mass588.01
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Br)S(=O)(=O)N1
InChIInChI=1S/C24H21BrN4O5S2/c25-18-12-15(10-11-17(18)22-14-23(30)29-36(22,33)34)13-21(24-26-19-8-4-5-9-20(19)27-24)28-35(31,32)16-6-2-1-3-7-16/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1
InChIKeyOENZVDXWLVYZJT-HMTLIYDFSA-N
XLogP3.48
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (CID 11607249) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Br)S(=O)(=O)N1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is OENZVDXWLVYZJT-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H21BrN4O5S2/c25-18-12-15(10-11-17(18)22-14-23(30)29-36(22,33)34)13-21(24-26-19-8-4-5-9-20(19)27-24)28-35(31,32)16-6-2-1-3-7-16/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 589.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11607249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).