2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate

C20H24N4O6S2 — CID 143022326

IUPAC2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate
SMILESCCc1nc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2n1CCOS(C)(=O)=O
InChIInChI=1S/C20H24N4O6S2/c1-4-20-22-18-13-16(7-10-19(18)24(20)11-12-30-31(3,26)27)23-32(28,29)17-8-5-15(6-9-17)21-14(2)25/h5-10,13,23H,4,11-12H2,1-3H3,(H,21,25)
InChIKeyYIWFYEBEYVXMFF-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.33
Rot. Bonds9

About 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate

2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate (PubChem CID 143022326) has the molecular formula C20H24N4O6S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate
PubChem CID143022326
Molecular FormulaC20H24N4O6S2
Molecular Weight480.57 g/mol
Exact Mass480.11
IUPAC Name2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate
SMILESCCc1nc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2n1CCOS(C)(=O)=O
InChIInChI=1S/C20H24N4O6S2/c1-4-20-22-18-13-16(7-10-19(18)24(20)11-12-30-31(3,26)27)23-32(28,29)17-8-5-15(6-9-17)21-14(2)25/h5-10,13,23H,4,11-12H2,1-3H3,(H,21,25)
InChIKeyYIWFYEBEYVXMFF-UHFFFAOYSA-N
XLogP2.33
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-tert-butylbenzimidazol-1-yl]acetate
CID 91152794
N-[4-[(4-ethylphenyl)sulfamoyl]phenyl]acetamide
CID 798958
N-[3-(benzenesulfonamido)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 55705772
N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide
CID 69260367
N-[4-(1,3-benzoxazol-5-ylsulfamoyl)phenyl]acetamide
CID 110728768
N-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]acetamide
CID 2725688
N-[4-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]phenyl]acetamide
CID 39343485
2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50824048
N-[4-[[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]methylsulfamoyl]phenyl]acetamide
CID 53021032
N-[4-[[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 42474727
N-[4-[[4-(propylsulfamoyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2134216
N-[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25048024

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate (CID 143022326) is 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate is CCc1nc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2n1CCOS(C)(=O)=O.
What is the InChIKey of 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate?
The InChIKey is YIWFYEBEYVXMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S2/c1-4-20-22-18-13-16(7-10-19(18)24(20)11-12-30-31(3,26)27)23-32(28,29)17-8-5-15(6-9-17)21-14(2)25/h5-10,13,23H,4,11-12H2,1-3H3,(H,21,25).
What are the key properties of 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate?
2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate has a molecular weight of 480.57 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 143022326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).