N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate

C45H47N9O9S — CID 159601784

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(C)[nH]c2c1.Cc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C18H19N3O3S.C10H10N2O2.C9H8N2O2.C8H10N2O2/c1-3-25(23,24)15-7-4-13(5-8-15)11-19-18(22)14-6-9-16-17(10-14)21-12(2)20-16;1-6-11-8-4-3-7(10(13)14-2)5-9(8)12-6;1-5-10-7-3-2-6(9(12)13)4-8(7)11-5;1-12-8(11)5-2-3-6(9)7(10)4-5/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,21);3-5H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13);2-4H,9-10H2,1H3
InChIKeyMLOLKZCTWMBTCR-UHFFFAOYSA-N
MW889.99 g/mol
LogP6.46
Rot. Bonds8

About N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate

N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate (PubChem CID 159601784) has the molecular formula C45H47N9O9S and a molecular weight of 889.99 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate
PubChem CID159601784
Molecular FormulaC45H47N9O9S
Molecular Weight889.99 g/mol
Exact Mass889.32
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(C)[nH]c2c1.Cc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C18H19N3O3S.C10H10N2O2.C9H8N2O2.C8H10N2O2/c1-3-25(23,24)15-7-4-13(5-8-15)11-19-18(22)14-6-9-16-17(10-14)21-12(2)20-16;1-6-11-8-4-3-7(10(13)14-2)5-9(8)12-6;1-5-10-7-3-2-6(9(12)13)4-8(7)11-5;1-12-8(11)5-2-3-6(9)7(10)4-5/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,21);3-5H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13);2-4H,9-10H2,1H3
InChIKeyMLOLKZCTWMBTCR-UHFFFAOYSA-N
XLogP6.46
TPSA291.22 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.99
LogP ≤ 56.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 44413045
methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534658
2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzamide;N-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]acetamide;[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
CID 158684285
methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride
CID 167648377
methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 168429585
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 11535070
2-{[(4-methylphenyl)sulfonyl]methyl}-1H-benzimidazole-5-carboxylic acid
CID 16646032
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 11535071
2-[4-[benzyl(methyl)sulfamoyl]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 21899200
2-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 21899229
methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 58746774
methyl 2-[(1S)-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]-1-[(4-phenylphenyl)sulfonylamino]ethyl]-3H-benzimidazole-5-carboxylate
CID 69597822

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate (CID 159601784) is N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(C)[nH]c2c1.Cc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate?
The InChIKey is MLOLKZCTWMBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S.C10H10N2O2.C9H8N2O2.C8H10N2O2/c1-3-25(23,24)15-7-4-13(5-8-15)11-19-18(22)14-6-9-16-17(10-14)21-12(2)20-16;1-6-11-8-4-3-7(10(13)14-2)5-9(8)12-6;1-5-10-7-3-2-6(9(12)13)4-8(7)11-5;1-12-8(11)5-2-3-6(9)7(10)4-5/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,21);3-5H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13);2-4H,9-10H2,1H3.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate?
N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate has a molecular weight of 889.99 g/mol, XLogP of 6.46, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-methyl-3H-benzimidazole-5-carboxamide;2-methyl-3H-benzimidazole-5-carboxylic acid;methyl 3,4-diaminobenzoate;methyl 2-methyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 159601784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).