N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

C22H27ClN4O3S2 — CID 27883780

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)NCCSc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27ClN4O3S2/c1-4-27-20-10-9-18(32(29,30)26(2)3)15-19(20)25-21(27)11-12-22(28)24-13-14-31-17-7-5-16(23)6-8-17/h5-10,15H,4,11-14H2,1-3H3,(H,24,28)
InChIKeyZPUXGBMXAIXRQR-UHFFFAOYSA-N
MW495.07 g/mol
LogP3.80
Rot. Bonds10

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (PubChem CID 27883780) has the molecular formula C22H27ClN4O3S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
PubChem CID27883780
Molecular FormulaC22H27ClN4O3S2
Molecular Weight495.07 g/mol
Exact Mass494.12
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)NCCSc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27ClN4O3S2/c1-4-27-20-10-9-18(32(29,30)26(2)3)15-19(20)25-21(27)11-12-22(28)24-13-14-31-17-7-5-16(23)6-8-17/h5-10,15H,4,11-14H2,1-3H3,(H,24,28)
InChIKeyZPUXGBMXAIXRQR-UHFFFAOYSA-N
XLogP3.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345
N-[2-(2,3-dichlorophenyl)ethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 55799307
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 55454793
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335
(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 26096915
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 26901277
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
N-benzhydryl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4876131
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 112761351
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 24665655

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (CID 27883780) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is CCn1c(CCC(=O)NCCSc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The InChIKey is ZPUXGBMXAIXRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S2/c1-4-27-20-10-9-18(32(29,30)26(2)3)15-19(20)25-21(27)11-12-22(28)24-13-14-31-17-7-5-16(23)6-8-17/h5-10,15H,4,11-14H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide has a molecular weight of 495.07 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 27883780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).