N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide

C21H29N3O3S — CID 131931140

IUPACN-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
SMILESCCC(Cn1ccnc1)NC(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1
InChIInChI=1S/C21H29N3O3S/c1-3-18(15-24-14-13-22-16-24)23-20(25)21(11-5-4-6-12-21)17-7-9-19(10-8-17)28(2,26)27/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,23,25)
InChIKeyYGBOTVGTYLSVAO-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.08
Rot. Bonds7

About N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide

N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide (PubChem CID 131931140) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
PubChem CID131931140
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
SMILESCCC(Cn1ccnc1)NC(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1
InChIInChI=1S/C21H29N3O3S/c1-3-18(15-24-14-13-22-16-24)23-20(25)21(11-5-4-6-12-21)17-7-9-19(10-8-17)28(2,26)27/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,23,25)
InChIKeyYGBOTVGTYLSVAO-UHFFFAOYSA-N
XLogP3.08
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfonylphenyl)-N-[2-(tetrazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 118761633
N-[(2S)-1-imidazol-1-ylbutan-2-yl]azocane-1-carboxamide
CID 126446563
1-(4-bromophenyl)-N-pentan-3-ylcyclopentane-1-carboxamide
CID 46561555
N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 121498243
1-(4-methylsulfonylphenyl)-N-(2-propylpyrazol-3-yl)cyclohexane-1-carboxamide
CID 134695580
N-butan-2-yl-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
CID 53110461
2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
CID 82110009
1-(4-methylsulfonylphenyl)-N-[3-(triazol-1-yl)propyl]cyclobutane-1-carboxamide
CID 91768534
N-[1-(4-methylsulfonylphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 133165833
N-(1-imidazol-1-ylbutan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 119060884
N-(1-imidazol-1-ylbutan-2-yl)-5-methyl-2H-triazole-4-carboxamide
CID 131918177
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 118770787

Frequently Asked Questions

What is the IUPAC name of N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide (CID 131931140) is N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide is CCC(Cn1ccnc1)NC(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1.
What is the InChIKey of N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The InChIKey is YGBOTVGTYLSVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-3-18(15-24-14-13-22-16-24)23-20(25)21(11-5-4-6-12-21)17-7-9-19(10-8-17)28(2,26)27/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,23,25).
What are the key properties of N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazol-1-ylbutan-2-yl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 131931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).