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

C27H22F6N4O5S2 — CID 87906807

IUPACN-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc2[nH]c([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H22F6N4O5S2/c1-14-3-2-4-20-24(14)35-25(34-20)21(9-15-5-7-16(8-6-15)22-13-23(38)37-44(22,41)42)36-43(39,40)19-11-17(26(28,29)30)10-18(12-19)27(31,32)33/h2-8,10-12,21-22,36H,9,13H2,1H3,(H,34,35)(H,37,38)/t21-,22?/m0/s1
InChIKeyCLPUYVLKIKAXNV-HMTLIYDFSA-N
MW660.62 g/mol
LogP5.06
Rot. Bonds7

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

N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 87906807) has the molecular formula C27H22F6N4O5S2 and a molecular weight of 660.62 g/mol. Its IUPAC name is N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID87906807
Molecular FormulaC27H22F6N4O5S2
Molecular Weight660.62 g/mol
Exact Mass660.09
IUPAC NameN-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc2[nH]c([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H22F6N4O5S2/c1-14-3-2-4-20-24(14)35-25(34-20)21(9-15-5-7-16(8-6-15)22-13-23(38)37-44(22,41)42)36-43(39,40)19-11-17(26(28,29)30)10-18(12-19)27(31,32)33/h2-8,10-12,21-22,36H,9,13H2,1H3,(H,34,35)(H,37,38)/t21-,22?/m0/s1
InChIKeyCLPUYVLKIKAXNV-HMTLIYDFSA-N
XLogP5.06
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 87906807) is N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is Cc1cccc2[nH]c([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is CLPUYVLKIKAXNV-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H22F6N4O5S2/c1-14-3-2-4-20-24(14)35-25(34-20)21(9-15-5-7-16(8-6-15)22-13-23(38)37-44(22,41)42)36-43(39,40)19-11-17(26(28,29)30)10-18(12-19)27(31,32)33/h2-8,10-12,21-22,36H,9,13H2,1H3,(H,34,35)(H,37,38)/t21-,22?/m0/s1.
What are the key properties of N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 660.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87906807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).