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

C24H21FN4O5S2 — CID 23646427

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C24H21FN4O5S2/c25-17-4-3-5-18(13-17)35(31,32)28-21(24-26-19-6-1-2-7-20(19)27-24)12-15-8-10-16(11-9-15)22-14-23(30)29-36(22,33)34/h1-11,13,21-22,28H,12,14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1
InChIKeyRNRQTNIFZXXHQT-HMTLIYDFSA-N
MW528.59 g/mol
LogP2.86
Rot. Bonds7

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide (PubChem CID 23646427) has the molecular formula C24H21FN4O5S2 and a molecular weight of 528.59 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]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide
PubChem CID23646427
Molecular FormulaC24H21FN4O5S2
Molecular Weight528.59 g/mol
Exact Mass528.09
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C24H21FN4O5S2/c25-17-4-3-5-18(13-17)35(31,32)28-21(24-26-19-6-1-2-7-20(19)27-24)12-15-8-10-16(11-9-15)22-14-23(30)29-36(22,33)34/h1-11,13,21-22,28H,12,14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1
InChIKeyRNRQTNIFZXXHQT-HMTLIYDFSA-N
XLogP2.86
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 52.86
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]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide (CID 23646427) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide.
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]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.
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]-3-fluorobenzenesulfonamide?
The InChIKey is RNRQTNIFZXXHQT-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H21FN4O5S2/c25-17-4-3-5-18(13-17)35(31,32)28-21(24-26-19-6-1-2-7-20(19)27-24)12-15-8-10-16(11-9-15)22-14-23(30)29-36(22,33)34/h1-11,13,21-22,28H,12,14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 528.59 g/mol, XLogP of 2.86, 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-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 23646427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).