N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

C22H34N4O3S — CID 25348157

IUPACN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H34N4O3S/c1-6-26-20-11-10-17(30(28,29)25(4)5)14-19(20)23-21(26)12-13-22(27)24-18-9-7-8-15(2)16(18)3/h10-11,14-16,18H,6-9,12-13H2,1-5H3,(H,24,27)/t15-,16-,18+/m0/s1
InChIKeyNQWXIXYFQYQFTF-XYJFISCASA-N
MW434.61 g/mol
LogP3.18
Rot. Bonds7

About N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (PubChem CID 25348157) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
PubChem CID25348157
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H34N4O3S/c1-6-26-20-11-10-17(30(28,29)25(4)5)14-19(20)23-21(26)12-13-22(27)24-18-9-7-8-15(2)16(18)3/h10-11,14-16,18H,6-9,12-13H2,1-5H3,(H,24,27)/t15-,16-,18+/m0/s1
InChIKeyNQWXIXYFQYQFTF-XYJFISCASA-N
XLogP3.18
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 25388498
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 25388557
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 42977326
N-(1-benzylpiperidin-4-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 24559496
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
N-cycloheptyl-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 3899402
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55433092
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 78770583
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 129419128
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (CID 25348157) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is CCn1c(CCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The InChIKey is NQWXIXYFQYQFTF-XYJFISCASA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-6-26-20-11-10-17(30(28,29)25(4)5)14-19(20)23-21(26)12-13-22(27)24-18-9-7-8-15(2)16(18)3/h10-11,14-16,18H,6-9,12-13H2,1-5H3,(H,24,27)/t15-,16-,18+/m0/s1.
What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide has a molecular weight of 434.61 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 25348157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).