N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide

C20H30N4O3S2 — CID 41081416

IUPACN,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N1CCCC1)n2CC
InChIInChI=1S/C20H30N4O3S2/c1-5-23(6-2)29(26,27)16-10-11-18-17(14-16)21-20(24(18)7-3)28-15(4)19(25)22-12-8-9-13-22/h10-11,14-15H,5-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDVDYTBILIFGNFP-HNNXBMFYSA-N
MW438.62 g/mol
LogP3.19
Rot. Bonds8

About N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide

N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 41081416) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID41081416
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC NameN,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N1CCCC1)n2CC
InChIInChI=1S/C20H30N4O3S2/c1-5-23(6-2)29(26,27)16-10-11-18-17(14-16)21-20(24(18)7-3)28-15(4)19(25)22-12-8-9-13-22/h10-11,14-15H,5-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDVDYTBILIFGNFP-HNNXBMFYSA-N
XLogP3.19
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 4816615
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 8926880
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide
CID 30442154
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41082934
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 55421659
N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 35169814
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one
CID 166337667
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644

Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide (CID 41081416) is N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N1CCCC1)n2CC.
What is the InChIKey of N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is DVDYTBILIFGNFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-5-23(6-2)29(26,27)16-10-11-18-17(14-16)21-20(24(18)7-3)28-15(4)19(25)22-12-8-9-13-22/h10-11,14-15H,5-9,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 438.62 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 41081416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).