6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid

C26H25Cl2N5O5S2 — CID 11411010

IUPAC6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccccc3)cc21.CS(=O)(=O)O
InChIInChI=1S/C25H21Cl2N5O2S.CH4O3S/c1-14(2)35(33,34)32-20-13-16(11-12-19(20)29-25(32)28)23-22(15-7-4-3-5-8-15)30-24(31-23)21-17(26)9-6-10-18(21)27;1-5(2,3)4/h3-14H,1-2H3,(H2,28,29)(H,30,31);1H3,(H,2,3,4)
InChIKeyVOPZUEGYBUVNRC-UHFFFAOYSA-N
MW622.56 g/mol
LogP5.74
Rot. Bonds5

About 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid

6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (PubChem CID 11411010) has the molecular formula C26H25Cl2N5O5S2 and a molecular weight of 622.56 g/mol. Its IUPAC name is 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
PubChem CID11411010
Molecular FormulaC26H25Cl2N5O5S2
Molecular Weight622.56 g/mol
Exact Mass621.07
IUPAC Name6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccccc3)cc21.CS(=O)(=O)O
InChIInChI=1S/C25H21Cl2N5O2S.CH4O3S/c1-14(2)35(33,34)32-20-13-16(11-12-19(20)29-25(32)28)23-22(15-7-4-3-5-8-15)30-24(31-23)21-17(26)9-6-10-18(21)27;1-5(2,3)4/h3-14H,1-2H3,(H2,28,29)(H,30,31);1H3,(H,2,3,4)
InChIKeyVOPZUEGYBUVNRC-UHFFFAOYSA-N
XLogP5.74
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.56
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 9827020
2-(4-chlorophenyl)-6-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 10115148
6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10436869
6-[2-(4-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10458352
6-[2-tert-butyl-5-(2,4-difluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 11157370
6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 11203237
6-(5-Phenyl-2-piperidin-4-yl-3H-imidazol-4-yl)-1-(propane-2-sulfonyl)-1H-benzoimidazol-2-ylamine
CID 11225063
6-[2-(1-Isobutyl-piperidin-4-yl)-5-phenyl-3H-imidazol-4-yl]-1-(propane-2-sulfonyl)-1H-benzoimidazol-2-ylamine
CID 11364404
1-Isopropylsulfonyl-2-amino-6-(2-(isopropyl)-5-(4-fluorophenyl)-imidazolyl)-benzimidazole methanesulfonate
CID 11753012
6-[2-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 17981596
6-[5-(4-fluorophenyl)-2-methyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 17981636
1-Isopropylsulfonyl-2-amino-6-(2-(methyl)-5-(2,4-difluorophenyl)-imidazol-4-yl)-benzimidazole methanesulfonate
CID 17981639

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The IUPAC name of 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (CID 11411010) is 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The canonical SMILES for 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccccc3)cc21.CS(=O)(=O)O.
What is the InChIKey of 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The InChIKey is VOPZUEGYBUVNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O2S.CH4O3S/c1-14(2)35(33,34)32-20-13-16(11-12-19(20)29-25(32)28)23-22(15-7-4-3-5-8-15)30-24(31-23)21-17(26)9-6-10-18(21)27;1-5(2,3)4/h3-14H,1-2H3,(H2,28,29)(H,30,31);1H3,(H,2,3,4).
What are the key properties of 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid has a molecular weight of 622.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 11411010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).