N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide

C22H25N3O5S2 — CID 41216797

IUPACN,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H]1CCOC1=O)n2-c1ccccc1OC
InChIInChI=1S/C22H25N3O5S2/c1-4-24(5-2)32(27,28)15-10-11-17-16(14-15)23-22(31-20-12-13-30-21(20)26)25(17)18-8-6-7-9-19(18)29-3/h6-11,14,20H,4-5,12-13H2,1-3H3/t20-/m1/s1
InChIKeyULHDTDDNVCXYDO-HXUWFJFHSA-N
MW475.59 g/mol
LogP3.47
Rot. Bonds8

About N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide

N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 41216797) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID41216797
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC NameN,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H]1CCOC1=O)n2-c1ccccc1OC
InChIInChI=1S/C22H25N3O5S2/c1-4-24(5-2)32(27,28)15-10-11-17-16(14-15)23-22(31-20-12-13-30-21(20)26)25(17)18-8-6-7-9-19(18)29-3/h6-11,14,20H,4-5,12-13H2,1-3H3/t20-/m1/s1
InChIKeyULHDTDDNVCXYDO-HXUWFJFHSA-N
XLogP3.47
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one
CID 23767490
2-[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 23989847
1-ethyl-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657608
(3S)-3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
CID 7041360
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxaline-6-sulfonamide
CID 50840508
[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098003
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328
(3S)-3-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7515781
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098014

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide (CID 41216797) is N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H]1CCOC1=O)n2-c1ccccc1OC.
What is the InChIKey of N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is ULHDTDDNVCXYDO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-4-24(5-2)32(27,28)15-10-11-17-16(14-15)23-22(31-20-12-13-30-21(20)26)25(17)18-8-6-7-9-19(18)29-3/h6-11,14,20H,4-5,12-13H2,1-3H3/t20-/m1/s1.
What are the key properties of N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 475.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 41216797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).