2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C24H28F3N3O4S2 — CID 10239671

IUPAC2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N3O4S2/c1-35-17-7-9-18(10-8-17)36(33,34)14-15-4-2-3-5-21(15)30-22(31)13-29-23(32)19-12-16(24(25,26)27)6-11-20(19)28/h6-12,15,21H,2-5,13-14,28H2,1H3,(H,29,32)(H,30,31)/t15-,21-/m0/s1
InChIKeyXIPSSFFZVOUHJN-BTYIYWSLSA-N
MW543.63 g/mol
LogP3.89
Rot. Bonds8

About 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10239671) has the molecular formula C24H28F3N3O4S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10239671
Molecular FormulaC24H28F3N3O4S2
Molecular Weight543.63 g/mol
Exact Mass543.15
IUPAC Name2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N3O4S2/c1-35-17-7-9-18(10-8-17)36(33,34)14-15-4-2-3-5-21(15)30-22(31)13-29-23(32)19-12-16(24(25,26)27)6-11-20(19)28/h6-12,15,21H,2-5,13-14,28H2,1H3,(H,29,32)(H,30,31)/t15-,21-/m0/s1
InChIKeyXIPSSFFZVOUHJN-BTYIYWSLSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143334
2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 24801689
Bms ccr2 22
CID 24801690
N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(phenylsulfonylmethyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 46865774
2-[(methylsulfonyl)amino]-N-[2-(phenylthio)ethyl]benzamide
CID 2234045
N-(2-((1S,2R,4R)-4-acetamido-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10129107
2-(3,3-diethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10129343
N-(2-((1S,2R,4R)-4-amino-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10152864
N-(2-((1S,2R,4R)-4-(dipropylamino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10153373

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10239671) is 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is XIPSSFFZVOUHJN-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H28F3N3O4S2/c1-35-17-7-9-18(10-8-17)36(33,34)14-15-4-2-3-5-21(15)30-22(31)13-29-23(32)19-12-16(24(25,26)27)6-11-20(19)28/h6-12,15,21H,2-5,13-14,28H2,1H3,(H,29,32)(H,30,31)/t15-,21-/m0/s1.
What are the key properties of 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 543.63 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10239671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).