N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide

C48H51N7O7S3 — CID 160889727

IUPACN-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(C)(=O)=O)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccc(CCc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H27N3O3S.C23H24N4O4S2/c1-25(2,29)21-7-5-4-6-20(21)18-11-14-22-23(16-18)27-24(26-22)15-10-17-8-12-19(13-9-17)28-32(3,30)31;1-32(28,29)26-18-11-7-16(8-12-18)9-14-23-24-21-13-10-17(15-22(21)25-23)19-5-3-4-6-20(19)27-33(2,30)31/h4-9,11-14,16,28-29H,10,15H2,1-3H3,(H,26,27);3-8,10-13,15,26-27H,9,14H2,1-2H3,(H,24,25)
InChIKeySOCKAWQRTYOVJJ-UHFFFAOYSA-N
MW934.18 g/mol
LogP8.37
Rot. Bonds15

About N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide

N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 160889727) has the molecular formula C48H51N7O7S3 and a molecular weight of 934.18 g/mol. Its IUPAC name is N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
PubChem CID160889727
Molecular FormulaC48H51N7O7S3
Molecular Weight934.18 g/mol
Exact Mass933.30
IUPAC NameN-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(C)(=O)=O)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccc(CCc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H27N3O3S.C23H24N4O4S2/c1-25(2,29)21-7-5-4-6-20(21)18-11-14-22-23(16-18)27-24(26-22)15-10-17-8-12-19(13-9-17)28-32(3,30)31;1-32(28,29)26-18-11-7-16(8-12-18)9-14-23-24-21-13-10-17(15-22(21)25-23)19-5-3-4-6-20(19)27-33(2,30)31/h4-9,11-14,16,28-29H,10,15H2,1-3H3,(H,26,27);3-8,10-13,15,26-27H,9,14H2,1-2H3,(H,24,25)
InChIKeySOCKAWQRTYOVJJ-UHFFFAOYSA-N
XLogP8.37
TPSA216.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.18
LogP ≤ 58.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide (CID 160889727) is N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide is CC(C)(O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(C)(=O)=O)cc3)[nH]c2c1.CS(=O)(=O)Nc1ccc(CCc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is SOCKAWQRTYOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.C23H24N4O4S2/c1-25(2,29)21-7-5-4-6-20(21)18-11-14-22-23(16-18)27-24(26-22)15-10-17-8-12-19(13-9-17)28-32(3,30)31;1-32(28,29)26-18-11-7-16(8-12-18)9-14-23-24-21-13-10-17(15-22(21)25-23)19-5-3-4-6-20(19)27-33(2,30)31/h4-9,11-14,16,28-29H,10,15H2,1-3H3,(H,26,27);3-8,10-13,15,26-27H,9,14H2,1-2H3,(H,24,25).
What are the key properties of N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 934.18 g/mol, XLogP of 8.37, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide;N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 160889727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).