N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide

C27H34F3N3O5S — CID 68636542

IUPACN-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
SMILESCC(C)N(C)C1CCC(NC(=O)CC(=O)Nc2cccc(OC(F)(F)F)c2)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H34F3N3O5S/c1-18(2)33(3)21-12-13-24(19(14-21)17-39(36,37)23-10-5-4-6-11-23)32-26(35)16-25(34)31-20-8-7-9-22(15-20)38-27(28,29)30/h4-11,15,18-19,21,24H,12-14,16-17H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyBLAIRDCQTMGXDG-UHFFFAOYSA-N
MW569.65 g/mol
LogP4.38
Rot. Bonds10

About N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide

N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide (PubChem CID 68636542) has the molecular formula C27H34F3N3O5S and a molecular weight of 569.65 g/mol. Its IUPAC name is N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
PubChem CID68636542
Molecular FormulaC27H34F3N3O5S
Molecular Weight569.65 g/mol
Exact Mass569.22
IUPAC NameN-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
SMILESCC(C)N(C)C1CCC(NC(=O)CC(=O)Nc2cccc(OC(F)(F)F)c2)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H34F3N3O5S/c1-18(2)33(3)21-12-13-24(19(14-21)17-39(36,37)23-10-5-4-6-11-23)32-26(35)16-25(34)31-20-8-7-9-22(15-20)38-27(28,29)30/h4-11,15,18-19,21,24H,12-14,16-17H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyBLAIRDCQTMGXDG-UHFFFAOYSA-N
XLogP4.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[2-amino-5-(trifluoromethyl)phenyl]-N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide
CID 68637442
N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 87667537
N-[2-[(4-benzylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 68636686
tert-butyl N-[2-[[2-[[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 69287296
N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286674
N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide
CID 11387811
N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 91001419
N-[4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 68638455
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 69035488
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 46886061

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
The IUPAC name of N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide (CID 68636542) is N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide.
What is the SMILES notation for N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
The canonical SMILES for N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide is CC(C)N(C)C1CCC(NC(=O)CC(=O)Nc2cccc(OC(F)(F)F)c2)C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
The InChIKey is BLAIRDCQTMGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O5S/c1-18(2)33(3)21-12-13-24(19(14-21)17-39(36,37)23-10-5-4-6-11-23)32-26(35)16-25(34)31-20-8-7-9-22(15-20)38-27(28,29)30/h4-11,15,18-19,21,24H,12-14,16-17H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide?
N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide has a molecular weight of 569.65 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide is sourced from PubChem (CID 68636542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).