3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide

C22H36N4O3S — CID 29296719

IUPAC3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
SMILESCCCCC[C@H](C)NC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C
InChIInChI=1S/C22H36N4O3S/c1-6-9-10-11-17(4)23-22(27)15-14-21-24-19-16-18(12-13-20(19)25(21)5)30(28,29)26(7-2)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,23,27)/t17-/m0/s1
InChIKeyUYBKIPWLJPGYOT-KRWDZBQOSA-N
MW436.62 g/mol
LogP3.62
Rot. Bonds12

About 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide

3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide (PubChem CID 29296719) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide.

Molecular Properties

Compound Name3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
PubChem CID29296719
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
SMILESCCCCC[C@H](C)NC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C
InChIInChI=1S/C22H36N4O3S/c1-6-9-10-11-17(4)23-22(27)15-14-21-24-19-16-18(12-13-20(19)25(21)5)30(28,29)26(7-2)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,23,27)/t17-/m0/s1
InChIKeyUYBKIPWLJPGYOT-KRWDZBQOSA-N
XLogP3.62
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
CID 120509123
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005366
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42977393
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentyl-N-propan-2-ylpropanamide
CID 55601933
N-[(2S)-butan-2-yl]-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 34674284
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42999113
N-[1-(3-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42998546
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 34821944
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005369

Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide?
The IUPAC name of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide (CID 29296719) is 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide.
What is the SMILES notation for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide?
The canonical SMILES for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide is CCCCC[C@H](C)NC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C.
What is the InChIKey of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide?
The InChIKey is UYBKIPWLJPGYOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-6-9-10-11-17(4)23-22(27)15-14-21-24-19-16-18(12-13-20(19)25(21)5)30(28,29)26(7-2)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide?
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide has a molecular weight of 436.62 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide is sourced from PubChem (CID 29296719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).