tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate

C28H34F3N5O8S — CID 22143290

IUPACtert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)NCC(=O)NC1CCCCC1NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H34F3N5O8S/c1-27(2,3)44-26(40)36(18-10-12-19(13-11-18)43-28(29,30)31)25(39)33-16-23(37)34-21-6-4-5-7-22(21)35-24(38)17-8-14-20(15-9-17)45(32,41)42/h8-15,21-22H,4-7,16H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H2,32,41,42)
InChIKeyISRPEAKZPXXATG-UHFFFAOYSA-N
MW657.67 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 22143290) has the molecular formula C28H34F3N5O8S and a molecular weight of 657.67 g/mol. Its IUPAC name is tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID22143290
Molecular FormulaC28H34F3N5O8S
Molecular Weight657.67 g/mol
Exact Mass657.21
IUPAC Nametert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)NCC(=O)NC1CCCCC1NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H34F3N5O8S/c1-27(2,3)44-26(40)36(18-10-12-19(13-11-18)43-28(29,30)31)25(39)33-16-23(37)34-21-6-4-5-7-22(21)35-24(38)17-8-14-20(15-9-17)45(32,41)42/h8-15,21-22H,4-7,16H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H2,32,41,42)
InChIKeyISRPEAKZPXXATG-UHFFFAOYSA-N
XLogP3.54
TPSA186.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.67
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 68827738
4-sulfamoyl-N-[(1R,2S)-2-[[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]cyclohexyl]benzamide
CID 68826663
2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301
ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 68826619
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-4-(trifluoromethoxy)benzamide
CID 95986148
N-[(1R,2R)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide;hydrochloride
CID 11849381
N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide;hydrochloride
CID 11849472
N-[2-[[(1S,2R)-2-[(4-nitrobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828645
4-tert-butyl-N-[(1R,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]benzamide
CID 7311333
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate (CID 22143290) is tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)N(C(=O)NCC(=O)NC1CCCCC1NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is ISRPEAKZPXXATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O8S/c1-27(2,3)44-26(40)36(18-10-12-19(13-11-18)43-28(29,30)31)25(39)33-16-23(37)34-21-6-4-5-7-22(21)35-24(38)17-8-14-20(15-9-17)45(32,41)42/h8-15,21-22H,4-7,16H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H2,32,41,42).
What are the key properties of tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 657.67 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 22143290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).