ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

C26H30F3N5O7S — CID 68826619

IUPACethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H30F3N5O7S/c1-2-41-25(38)34-19-12-9-16(26(27,28)29)13-18(19)24(37)31-14-22(35)32-20-5-3-4-6-21(20)33-23(36)15-7-10-17(11-8-15)42(30,39)40/h7-13,20-21H,2-6,14H2,1H3,(H,31,37)(H,32,35)(H,33,36)(H,34,38)(H2,30,39,40)/t20-,21+/m1/s1
InChIKeyJLLWUHFGBUDRDT-RTWAWAEBSA-N
MW613.62 g/mol
LogP2.51
Rot. Bonds9

About ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 68826619) has the molecular formula C26H30F3N5O7S and a molecular weight of 613.62 g/mol. Its IUPAC name is ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID68826619
Molecular FormulaC26H30F3N5O7S
Molecular Weight613.62 g/mol
Exact Mass613.18
IUPAC Nameethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H30F3N5O7S/c1-2-41-25(38)34-19-12-9-16(26(27,28)29)13-18(19)24(37)31-14-22(35)32-20-5-3-4-6-21(20)33-23(36)15-7-10-17(11-8-15)42(30,39)40/h7-13,20-21H,2-6,14H2,1H3,(H,31,37)(H,32,35)(H,33,36)(H,34,38)(H2,30,39,40)/t20-,21+/m1/s1
InChIKeyJLLWUHFGBUDRDT-RTWAWAEBSA-N
XLogP2.51
TPSA185.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301
4-sulfamoyl-N-[(1R,2S)-2-[[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]cyclohexyl]benzamide
CID 68826663
N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 10303954
N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 68827738
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074
tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68826537
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 91429610
N-[2-[[(1S,2R)-2-[(4-nitrobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828645
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68830547
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 142158591

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 68826619) is ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is CCOC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is JLLWUHFGBUDRDT-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H30F3N5O7S/c1-2-41-25(38)34-19-12-9-16(26(27,28)29)13-18(19)24(37)31-14-22(35)32-20-5-3-4-6-21(20)33-23(36)15-7-10-17(11-8-15)42(30,39)40/h7-13,20-21H,2-6,14H2,1H3,(H,31,37)(H,32,35)(H,33,36)(H,34,38)(H2,30,39,40)/t20-,21+/m1/s1.
What are the key properties of ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 613.62 g/mol, XLogP of 2.51, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 68826619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).