N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide

C25H29F3N4O6S — CID 10289819

IUPACN-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1COCC[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29F3N4O6S/c1-2-29-24(35)32-20-9-8-17(25(26,27)28)12-19(20)23(34)30-13-22(33)31-21-14-38-11-10-16(21)15-39(36,37)18-6-4-3-5-7-18/h3-9,12,16,21H,2,10-11,13-15H2,1H3,(H,30,34)(H,31,33)(H2,29,32,35)/t16-,21-/m0/s1
InChIKeyDVCVYAUDUVDDTR-KKSFZXQISA-N
MW570.59 g/mol
LogP2.57
Rot. Bonds9

About N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 10289819) has the molecular formula C25H29F3N4O6S and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID10289819
Molecular FormulaC25H29F3N4O6S
Molecular Weight570.59 g/mol
Exact Mass570.18
IUPAC NameN-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1COCC[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29F3N4O6S/c1-2-29-24(35)32-20-9-8-17(25(26,27)28)12-19(20)23(34)30-13-22(33)31-21-14-38-11-10-16(21)15-39(36,37)18-6-4-3-5-7-18/h3-9,12,16,21H,2,10-11,13-15H2,1H3,(H,30,34)(H,31,33)(H2,29,32,35)/t16-,21-/m0/s1
InChIKeyDVCVYAUDUVDDTR-KKSFZXQISA-N
XLogP2.57
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 57335016
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,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54421132
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923
N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285615
N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 68827307
N-[2-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54546715
N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285673
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074
N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 68826836
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87463349

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 10289819) is N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide is CCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1COCC[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is DVCVYAUDUVDDTR-KKSFZXQISA-N. The full InChI is InChI=1S/C25H29F3N4O6S/c1-2-29-24(35)32-20-9-8-17(25(26,27)28)12-19(20)23(34)30-13-22(33)31-21-14-38-11-10-16(21)15-39(36,37)18-6-4-3-5-7-18/h3-9,12,16,21H,2,10-11,13-15H2,1H3,(H,30,34)(H,31,33)(H2,29,32,35)/t16-,21-/m0/s1.
What are the key properties of N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 570.59 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10289819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).