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

C25H21N5O5S2 — CID 23646436

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
SMILESN#Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIInChI=1S/C25H21N5O5S2/c26-15-17-12-16(10-11-19(17)23-14-24(31)30-37(23,34)35)13-22(25-27-20-8-4-5-9-21(20)28-25)29-36(32,33)18-6-2-1-3-7-18/h1-12,22-23,29H,13-14H2,(H,27,28)(H,30,31)/t22-,23?/m0/s1
InChIKeyOMEZWUWPCUWTKZ-NQCNTLBGSA-N
MW535.61 g/mol
LogP2.59
Rot. Bonds7

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 23646436) has the molecular formula C25H21N5O5S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-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-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID23646436
Molecular FormulaC25H21N5O5S2
Molecular Weight535.61 g/mol
Exact Mass535.10
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
SMILESN#Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIInChI=1S/C25H21N5O5S2/c26-15-17-12-16(10-11-19(17)23-14-24(31)30-37(23,34)35)13-22(25-27-20-8-4-5-9-21(20)28-25)29-36(32,33)18-6-2-1-3-7-18/h1-12,22-23,29H,13-14H2,(H,27,28)(H,30,31)/t22-,23?/m0/s1
InChIKeyOMEZWUWPCUWTKZ-NQCNTLBGSA-N
XLogP2.59
TPSA161.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-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-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (CID 23646436) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-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-cyano-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-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is N#Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is OMEZWUWPCUWTKZ-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H21N5O5S2/c26-15-17-12-16(10-11-19(17)23-14-24(31)30-37(23,34)35)13-22(25-27-20-8-4-5-9-21(20)28-25)29-36(32,33)18-6-2-1-3-7-18/h1-12,22-23,29H,13-14H2,(H,27,28)(H,30,31)/t22-,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 535.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 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-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 23646436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).