N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

C21H26N4O5S2 — CID 46624032

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O5S2/c1-5-25-17-8-7-15(32(22,27)28)11-16(17)24-21(25)31-13(2)20(26)23-12-14-6-9-18(29-3)19(10-14)30-4/h6-11,13H,5,12H2,1-4H3,(H,23,26)(H2,22,27,28)
InChIKeyORYFSSSZIXFKBS-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.52
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 46624032) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID46624032
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O5S2/c1-5-25-17-8-7-15(32(22,27)28)11-16(17)24-21(25)31-13(2)20(26)23-12-14-6-9-18(29-3)19(10-14)30-4/h6-11,13H,5,12H2,1-4H3,(H,23,26)(H2,22,27,28)
InChIKeyORYFSSSZIXFKBS-UHFFFAOYSA-N
XLogP2.52
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3415698
(2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 25399273
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
(2R)-N-benzyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 41156539
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46682659
(2S)-N-benzyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 40633499

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (CID 46624032) is N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is CCn1c(SC(C)C(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is ORYFSSSZIXFKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-5-25-17-8-7-15(32(22,27)28)11-16(17)24-21(25)31-13(2)20(26)23-12-14-6-9-18(29-3)19(10-14)30-4/h6-11,13H,5,12H2,1-4H3,(H,23,26)(H2,22,27,28).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 478.60 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46624032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).