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

C27H28N4O5S2 — CID 23646429

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H28N4O5S2/c1-17(2)19-11-13-21(14-12-19)37(33,34)30-24(27-28-22-5-3-4-6-23(22)29-27)15-18-7-9-20(10-8-18)25-16-26(32)31-38(25,35)36/h3-14,17,24-25,30H,15-16H2,1-2H3,(H,28,29)(H,31,32)/t24-,25?/m0/s1
InChIKeyNVZCDGVRWCMQHA-SKCDSABHSA-N
MW552.68 g/mol
LogP3.84
Rot. Bonds8

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 23646429) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID23646429
Molecular FormulaC27H28N4O5S2
Molecular Weight552.68 g/mol
Exact Mass552.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H28N4O5S2/c1-17(2)19-11-13-21(14-12-19)37(33,34)30-24(27-28-22-5-3-4-6-23(22)29-27)15-18-7-9-20(10-8-18)25-16-26(32)31-38(25,35)36/h3-14,17,24-25,30H,15-16H2,1-2H3,(H,28,29)(H,31,32)/t24-,25?/m0/s1
InChIKeyNVZCDGVRWCMQHA-SKCDSABHSA-N
XLogP3.84
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.84
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-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide (CID 23646429) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is NVZCDGVRWCMQHA-SKCDSABHSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-17(2)19-11-13-21(14-12-19)37(33,34)30-24(27-28-22-5-3-4-6-23(22)29-27)15-18-7-9-20(10-8-18)25-16-26(32)31-38(25,35)36/h3-14,17,24-25,30H,15-16H2,1-2H3,(H,28,29)(H,31,32)/t24-,25?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 3.84, 8 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-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 23646429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).