2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C28H31N5O4S — CID 54171740

IUPAC2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCc1nc2c(C)cc(NC(=NS(C)(=O)=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O4S/c1-6-25-30-26-18(2)15-21(29-28(32(3)4)31-38(5,36)37)16-24(26)33(25)17-19-11-13-20(14-12-19)22-9-7-8-10-23(22)27(34)35/h7-16H,6,17H2,1-5H3,(H,29,31)(H,34,35)
InChIKeyOVMYLBUZWTYMAF-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.61
Rot. Bonds7

About 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54171740) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54171740
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCc1nc2c(C)cc(NC(=NS(C)(=O)=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O4S/c1-6-25-30-26-18(2)15-21(29-28(32(3)4)31-38(5,36)37)16-24(26)33(25)17-19-11-13-20(14-12-19)22-9-7-8-10-23(22)27(34)35/h7-16H,6,17H2,1-5H3,(H,29,31)(H,34,35)
InChIKeyOVMYLBUZWTYMAF-UHFFFAOYSA-N
XLogP4.61
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964858
2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67732893
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54204060
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732941
2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964534
2-[4-[[6-[carbamoyl(pentyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70051522
2-[4-[[4-methyl-6-(1-methyl-4,5-diphenylimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57281596
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
CID 174855480
CID 174855480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54171740) is 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCc1nc2c(C)cc(NC(=NS(C)(=O)=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OVMYLBUZWTYMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-6-25-30-26-18(2)15-21(29-28(32(3)4)31-38(5,36)37)16-24(26)33(25)17-19-11-13-20(14-12-19)22-9-7-8-10-23(22)27(34)35/h7-16H,6,17H2,1-5H3,(H,29,31)(H,34,35).
What are the key properties of 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 533.65 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54171740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).