methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate

C19H28N4O4S — CID 95785815

IUPACmethyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate
SMILESCCn1c(CN[C@](C)(C(=O)OC)C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H28N4O4S/c1-6-23-16-10-9-14(28(25,26)22(3)4)11-15(16)21-17(23)12-20-19(2,13-7-8-13)18(24)27-5/h9-11,13,20H,6-8,12H2,1-5H3/t19-/m0/s1
InChIKeyZPMQTUNKFHIKCH-IBGZPJMESA-N
MW408.52 g/mol
LogP1.74
Rot. Bonds8

About methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate

methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate (PubChem CID 95785815) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate
PubChem CID95785815
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Namemethyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate
SMILESCCn1c(CN[C@](C)(C(=O)OC)C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H28N4O4S/c1-6-23-16-10-9-14(28(25,26)22(3)4)11-15(16)21-17(23)12-20-19(2,13-7-8-13)18(24)27-5/h9-11,13,20H,6-8,12H2,1-5H3/t19-/m0/s1
InChIKeyZPMQTUNKFHIKCH-IBGZPJMESA-N
XLogP1.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112804495
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345
1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 40718282
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 55454793
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 25348157
(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 78770583

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate?
The IUPAC name of methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate (CID 95785815) is methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate is CCn1c(CN[C@](C)(C(=O)OC)C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate?
The InChIKey is ZPMQTUNKFHIKCH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-6-23-16-10-9-14(28(25,26)22(3)4)11-15(16)21-17(23)12-20-19(2,13-7-8-13)18(24)27-5/h9-11,13,20H,6-8,12H2,1-5H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate?
methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate has a molecular weight of 408.52 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methylamino]propanoate is sourced from PubChem (CID 95785815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).