N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide

C16H25N3O3S — CID 97243165

IUPACN-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)C[C@@H](O)Cn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C16H25N3O3S/c1-5-6-23(21,22)18(4)9-14(20)10-19-11-17-15-7-12(2)13(3)8-16(15)19/h7-8,11,14,20H,5-6,9-10H2,1-4H3/t14-/m1/s1
InChIKeyJADOKWIJDJJRDM-CQSZACIVSA-N
MW339.46 g/mol
LogP1.69
Rot. Bonds7

About N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide

N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide (PubChem CID 97243165) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide
PubChem CID97243165
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)C[C@@H](O)Cn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C16H25N3O3S/c1-5-6-23(21,22)18(4)9-14(20)10-19-11-17-15-7-12(2)13(3)8-16(15)19/h7-8,11,14,20H,5-6,9-10H2,1-4H3/t14-/m1/s1
InChIKeyJADOKWIJDJJRDM-CQSZACIVSA-N
XLogP1.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide (CID 97243165) is N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide is CCCS(=O)(=O)N(C)C[C@@H](O)Cn1cnc2cc(C)c(C)cc21.
What is the InChIKey of N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide?
The InChIKey is JADOKWIJDJJRDM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-5-6-23(21,22)18(4)9-14(20)10-19-11-17-15-7-12(2)13(3)8-16(15)19/h7-8,11,14,20H,5-6,9-10H2,1-4H3/t14-/m1/s1.
What are the key properties of N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide?
N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 97243165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).