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

C21H32N4O3S — CID 25388498

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
InChIInChI=1S/C21H32N4O3S/c1-14-7-6-8-17(15(14)2)23-21(26)12-11-20-22-18-13-16(29(27,28)24(3)4)9-10-19(18)25(20)5/h9-10,13-15,17H,6-8,11-12H2,1-5H3,(H,23,26)/t14-,15-,17+/m1/s1
InChIKeyNPTRVZKOIHWYNU-INMHGKMJSA-N
MW420.58 g/mol
LogP2.70
Rot. Bonds6

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

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (PubChem CID 25388498) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
PubChem CID25388498
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
InChIInChI=1S/C21H32N4O3S/c1-14-7-6-8-17(15(14)2)23-21(26)12-11-20-22-18-13-16(29(27,28)24(3)4)9-10-19(18)25(20)5/h9-10,13-15,17H,6-8,11-12H2,1-5H3,(H,23,26)/t14-,15-,17+/m1/s1
InChIKeyNPTRVZKOIHWYNU-INMHGKMJSA-N
XLogP2.70
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide with MolForge

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 25388557
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 25348157
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 129419128
N-cyclohexyl-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 46666978
N-(2-methylcyclohexyl)-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 43008041
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 40938134
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
N-(4-chlorophenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580406
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[1-(furan-2-carbonyl)piperidin-4-yl]propanamide
CID 24646730
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42932368
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
CID 24635105

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (CID 25388498) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The InChIKey is NPTRVZKOIHWYNU-INMHGKMJSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-14-7-6-8-17(15(14)2)23-21(26)12-11-20-22-18-13-16(29(27,28)24(3)4)9-10-19(18)25(20)5/h9-10,13-15,17H,6-8,11-12H2,1-5H3,(H,23,26)/t14-,15-,17+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide has a molecular weight of 420.58 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 25388498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).