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

C24H28F3N3O4S2 — CID 10152864

IUPACN-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N3O4S2/c1-35-19-6-8-20(9-7-19)36(33,34)14-16-12-18(28)5-10-21(16)30-22(31)13-29-23(32)15-3-2-4-17(11-15)24(25,26)27/h2-4,6-9,11,16,18,21H,5,10,12-14,28H2,1H3,(H,29,32)(H,30,31)/t16-,18+,21-/m0/s1
InChIKeyLFPCXKIHMSUMPT-CDXJDZJCSA-N
MW543.63 g/mol
LogP3.24
Rot. Bonds8

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

N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10152864) has the molecular formula C24H28F3N3O4S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10152864
Molecular FormulaC24H28F3N3O4S2
Molecular Weight543.63 g/mol
Exact Mass543.15
IUPAC NameN-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N3O4S2/c1-35-19-6-8-20(9-7-19)36(33,34)14-16-12-18(28)5-10-21(16)30-22(31)13-29-23(32)15-3-2-4-17(11-15)24(25,26)27/h2-4,6-9,11,16,18,21H,5,10,12-14,28H2,1H3,(H,29,32)(H,30,31)/t16-,18+,21-/m0/s1
InChIKeyLFPCXKIHMSUMPT-CDXJDZJCSA-N
XLogP3.24
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10152864) is N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LFPCXKIHMSUMPT-CDXJDZJCSA-N. The full InChI is InChI=1S/C24H28F3N3O4S2/c1-35-19-6-8-20(9-7-19)36(33,34)14-16-12-18(28)5-10-21(16)30-22(31)13-29-23(32)15-3-2-4-17(11-15)24(25,26)27/h2-4,6-9,11,16,18,21H,5,10,12-14,28H2,1H3,(H,29,32)(H,30,31)/t16-,18+,21-/m0/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 543.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10152864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).