N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C23H26F3N3O4S — CID 10195882

IUPACN-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O4S/c24-23(25,26)17-6-4-5-15(11-17)22(31)28-13-21(30)29-20-10-9-18(27)12-16(20)14-34(32,33)19-7-2-1-3-8-19/h1-8,11,16,18,20H,9-10,12-14,27H2,(H,28,31)(H,29,30)/t16-,18+,20-/m0/s1
InChIKeyTWIPGSZNQGFFIH-HQRMLTQVSA-N
MW497.54 g/mol
LogP2.52
Rot. Bonds7

About N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10195882) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10195882
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC NameN-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O4S/c24-23(25,26)17-6-4-5-15(11-17)22(31)28-13-21(30)29-20-10-9-18(27)12-16(20)14-34(32,33)19-7-2-1-3-8-19/h1-8,11,16,18,20H,9-10,12-14,27H2,(H,28,31)(H,29,30)/t16-,18+,20-/m0/s1
InChIKeyTWIPGSZNQGFFIH-HQRMLTQVSA-N
XLogP2.52
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-((1S,2R,4R)-4-(diethylamino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10129192
N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10240064
N-(2-((1S,2R,4R)-4-(dimethylamino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10289827
N-((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(phenylsulfonylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
CID 46865775
N-((S)-1-((1S,2R,4R)-4-(ethyl(isopropyl)amino)-2-(phenylsulfonylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
CID 46886055
N-((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(tosylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
CID 46886536
3-fluoro-N-((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(phenylsulfonylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 46886539
N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68767577
N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68769143
N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68988296
N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(phenylsulfonylmethyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 46865774
N-(2-((1S,2R,4R)-4-acetamido-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10129107

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10195882) is N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TWIPGSZNQGFFIH-HQRMLTQVSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c24-23(25,26)17-6-4-5-15(11-17)22(31)28-13-21(30)29-20-10-9-18(27)12-16(20)14-34(32,33)19-7-2-1-3-8-19/h1-8,11,16,18,20H,9-10,12-14,27H2,(H,28,31)(H,29,30)/t16-,18+,20-/m0/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 497.54 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10195882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).