N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide

C24H28N4O4S2 — CID 70849211

IUPACN-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide
SMILESCC1CC(CCc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)=CC=C1NS(C)(=O)=O
InChIInChI=1S/C24H28N4O4S2/c1-16-14-17(8-11-20(16)27-33(2,29)30)9-13-24-25-22-12-10-18(15-23(22)26-24)19-6-4-5-7-21(19)28-34(3,31)32/h4-8,10-12,15-16,27-28H,9,13-14H2,1-3H3,(H,25,26)
InChIKeyZUWHLVNOZQVGGD-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.93
Rot. Bonds8

About N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide

N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide (PubChem CID 70849211) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide
PubChem CID70849211
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC NameN-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide
SMILESCC1CC(CCc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)=CC=C1NS(C)(=O)=O
InChIInChI=1S/C24H28N4O4S2/c1-16-14-17(8-11-20(16)27-33(2,29)30)9-13-24-25-22-12-10-18(15-23(22)26-24)19-6-4-5-7-21(19)28-34(3,31)32/h4-8,10-12,15-16,27-28H,9,13-14H2,1-3H3,(H,25,26)
InChIKeyZUWHLVNOZQVGGD-UHFFFAOYSA-N
XLogP3.93
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide (CID 70849211) is N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide is CC1CC(CCc2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)=CC=C1NS(C)(=O)=O.
What is the InChIKey of N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide?
The InChIKey is ZUWHLVNOZQVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-16-14-17(8-11-20(16)27-33(2,29)30)9-13-24-25-22-12-10-18(15-23(22)26-24)19-6-4-5-7-21(19)28-34(3,31)32/h4-8,10-12,15-16,27-28H,9,13-14H2,1-3H3,(H,25,26).
What are the key properties of N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide?
N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide has a molecular weight of 500.65 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-[2-(methanesulfonamido)phenyl]-1H-benzimidazol-2-yl]ethyl]-6-methylcyclohexa-1,3-dien-1-yl]methanesulfonamide is sourced from PubChem (CID 70849211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).