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

C31H25F3N4O6S2 — CID 23646435

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(Oc4ccc(C(F)(F)F)cc4)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C31H25F3N4O6S2/c32-31(33,34)21-12-14-22(15-13-21)44-23-4-3-5-24(17-23)45(40,41)37-27(30-35-25-6-1-2-7-26(25)36-30)16-19-8-10-20(11-9-19)28-18-29(39)38-46(28,42)43/h1-15,17,27-28,37H,16,18H2,(H,35,36)(H,38,39)/t27-,28?/m0/s1
InChIKeyPBMRAMLPCPANSI-MBMZGMDYSA-N
MW670.69 g/mol
LogP5.53
Rot. Bonds9

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 23646435) has the molecular formula C31H25F3N4O6S2 and a molecular weight of 670.69 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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID23646435
Molecular FormulaC31H25F3N4O6S2
Molecular Weight670.69 g/mol
Exact Mass670.12
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(Oc4ccc(C(F)(F)F)cc4)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C31H25F3N4O6S2/c32-31(33,34)21-12-14-22(15-13-21)44-23-4-3-5-24(17-23)45(40,41)37-27(30-35-25-6-1-2-7-26(25)36-30)16-19-8-10-20(11-9-19)28-18-29(39)38-46(28,42)43/h1-15,17,27-28,37H,16,18H2,(H,35,36)(H,38,39)/t27-,28?/m0/s1
InChIKeyPBMRAMLPCPANSI-MBMZGMDYSA-N
XLogP5.53
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 55.53
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-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 23646435) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.
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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(Oc4ccc(C(F)(F)F)cc4)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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is PBMRAMLPCPANSI-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H25F3N4O6S2/c32-31(33,34)21-12-14-22(15-13-21)44-23-4-3-5-24(17-23)45(40,41)37-27(30-35-25-6-1-2-7-26(25)36-30)16-19-8-10-20(11-9-19)28-18-29(39)38-46(28,42)43/h1-15,17,27-28,37H,16,18H2,(H,35,36)(H,38,39)/t27-,28?/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-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 670.69 g/mol, XLogP of 5.53, 9 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-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 23646435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).