(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C31H36FN3O4S — CID 125057001

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H36FN3O4S/c1-23-12-11-13-25(20-23)21-34(24(2)31(37)33-26-14-5-3-6-15-26)30(36)22-35(29-19-10-9-18-28(29)32)40(38,39)27-16-7-4-8-17-27/h4,7-13,16-20,24,26H,3,5-6,14-15,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeyLMCAMCAMDOMQSN-XMMPIXPASA-N
MW565.71 g/mol
LogP5.20
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125057001) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125057001
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H36FN3O4S/c1-23-12-11-13-25(20-23)21-34(24(2)31(37)33-26-14-5-3-6-15-26)30(36)22-35(29-19-10-9-18-28(29)32)40(38,39)27-16-7-4-8-17-27/h4,7-13,16-20,24,26H,3,5-6,14-15,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeyLMCAMCAMDOMQSN-XMMPIXPASA-N
XLogP5.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536562
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560672
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052426
(2R)-N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125059599
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125055816
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628829
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125085583
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059199
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125056204
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628849
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125053904
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132629494

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125057001) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is LMCAMCAMDOMQSN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-23-12-11-13-25(20-23)21-34(24(2)31(37)33-26-14-5-3-6-15-26)30(36)22-35(29-19-10-9-18-28(29)32)40(38,39)27-16-7-4-8-17-27/h4,7-13,16-20,24,26H,3,5-6,14-15,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 565.71 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125057001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).