tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate

C28H35F3N2O5S — CID 69038437

IUPACtert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCC(=O)c2cccc(C(F)(F)F)c2)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H35F3N2O5S/c1-27(2,3)38-26(35)33-22-12-13-24(20(17-22)18-39(36,37)23-10-5-4-6-11-23)32-15-14-25(34)19-8-7-9-21(16-19)28(29,30)31/h4-11,16,20,22,24,32H,12-15,17-18H2,1-3H3,(H,33,35)
InChIKeyDNCSDJAYMKNNMT-UHFFFAOYSA-N
MW568.66 g/mol
LogP5.40
Rot. Bonds9

About tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate

tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate (PubChem CID 69038437) has the molecular formula C28H35F3N2O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate
PubChem CID69038437
Molecular FormulaC28H35F3N2O5S
Molecular Weight568.66 g/mol
Exact Mass568.22
IUPAC Nametert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCC(=O)c2cccc(C(F)(F)F)c2)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H35F3N2O5S/c1-27(2,3)38-26(35)33-22-12-13-24(20(17-22)18-39(36,37)23-10-5-4-6-11-23)32-15-14-25(34)19-8-7-9-21(16-19)28(29,30)31/h4-11,16,20,22,24,32H,12-15,17-18H2,1-3H3,(H,33,35)
InChIKeyDNCSDJAYMKNNMT-UHFFFAOYSA-N
XLogP5.40
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 86596883
N-[2-[[(1R,3R,4S)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10174422
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 69287323
N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90787082
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate (CID 69038437) is tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCCC(=O)c2cccc(C(F)(F)F)c2)C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate?
The InChIKey is DNCSDJAYMKNNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O5S/c1-27(2,3)38-26(35)33-22-12-13-24(20(17-22)18-39(36,37)23-10-5-4-6-11-23)32-15-14-25(34)19-8-7-9-21(16-19)28(29,30)31/h4-11,16,20,22,24,32H,12-15,17-18H2,1-3H3,(H,33,35).
What are the key properties of tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate?
tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate has a molecular weight of 568.66 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 69038437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).