(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide

C21H26N4O3S2 — CID 25330741

IUPAC(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc21
InChIInChI=1S/C21H26N4O3S2/c1-6-25-19-10-8-7-9-17(19)23-21(25)29-15(3)20(26)22-18-13-16(12-11-14(18)2)30(27,28)24(4)5/h7-13,15H,6H2,1-5H3,(H,22,26)/t15-/m0/s1
InChIKeyVMURORZUODQJNB-HNNXBMFYSA-N
MW446.60 g/mol
LogP3.73
Rot. Bonds7

About (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 25330741) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID25330741
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc21
InChIInChI=1S/C21H26N4O3S2/c1-6-25-19-10-8-7-9-17(19)23-21(25)29-15(3)20(26)22-18-13-16(12-11-14(18)2)30(27,28)24(4)5/h7-13,15H,6H2,1-5H3,(H,22,26)/t15-/m0/s1
InChIKeyVMURORZUODQJNB-HNNXBMFYSA-N
XLogP3.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234509
(2R)-N-(2,3-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246434
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 18291422
N-(5-chloro-2-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46618093
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 7171358
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16604498
(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
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanamide
CID 42886823
4-[[(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7171444
(2S)-N-cyclopropyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246577

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide (CID 25330741) is (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide is CCn1c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc21.
What is the InChIKey of (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is VMURORZUODQJNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-6-25-19-10-8-7-9-17(19)23-21(25)29-15(3)20(26)22-18-13-16(12-11-14(18)2)30(27,28)24(4)5/h7-13,15H,6H2,1-5H3,(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide?
(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 446.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 25330741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).