N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide

C26H17ClF9N5O6S2 — CID 58746802

IUPACN-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CN(c2ccc(C[C@H](NS(=O)(=O)c3ccc(C(F)(F)F)cc3OC(F)(F)F)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2Cl)S(=O)(=O)N1
InChIInChI=1S/C26H17ClF9N5O6S2/c27-15-7-12(1-5-19(15)41-11-22(42)40-49(41,45)46)8-18(23-37-16-4-2-13(24(28,29)30)9-17(16)38-23)39-48(43,44)21-6-3-14(25(31,32)33)10-20(21)47-26(34,35)36/h1-7,9-10,18,39H,8,11H2,(H,37,38)(H,40,42)/t18-/m0/s1
InChIKeyXMOOGQXYBATYLD-SFHVURJKSA-N
MW766.02 g/mol
LogP5.60
Rot. Bonds8

About N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide

N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58746802) has the molecular formula C26H17ClF9N5O6S2 and a molecular weight of 766.02 g/mol. Its IUPAC name is N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58746802
Molecular FormulaC26H17ClF9N5O6S2
Molecular Weight766.02 g/mol
Exact Mass765.02
IUPAC NameN-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CN(c2ccc(C[C@H](NS(=O)(=O)c3ccc(C(F)(F)F)cc3OC(F)(F)F)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2Cl)S(=O)(=O)N1
InChIInChI=1S/C26H17ClF9N5O6S2/c27-15-7-12(1-5-19(15)41-11-22(42)40-49(41,45)46)8-18(23-37-16-4-2-13(24(28,29)30)9-17(16)38-23)39-48(43,44)21-6-3-14(25(31,32)33)10-20(21)47-26(34,35)36/h1-7,9-10,18,39H,8,11H2,(H,37,38)(H,40,42)/t18-/m0/s1
InChIKeyXMOOGQXYBATYLD-SFHVURJKSA-N
XLogP5.60
TPSA150.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.02
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide (CID 58746802) is N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide is O=C1CN(c2ccc(C[C@H](NS(=O)(=O)c3ccc(C(F)(F)F)cc3OC(F)(F)F)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2Cl)S(=O)(=O)N1.
What is the InChIKey of N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XMOOGQXYBATYLD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H17ClF9N5O6S2/c27-15-7-12(1-5-19(15)41-11-22(42)40-49(41,45)46)8-18(23-37-16-4-2-13(24(28,29)30)9-17(16)38-23)39-48(43,44)21-6-3-14(25(31,32)33)10-20(21)47-26(34,35)36/h1-7,9-10,18,39H,8,11H2,(H,37,38)(H,40,42)/t18-/m0/s1.
What are the key properties of N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide?
N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 766.02 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[3-chloro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-2-(trifluoromethoxy)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58746802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).