N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C34H42FN3O6S — CID 132642162

IUPACN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H42FN3O6S/c1-5-30(34(40)36-27-12-7-6-8-13-27)37(22-25-11-9-10-24(2)20-25)33(39)23-38(28-16-14-26(35)15-17-28)45(41,42)29-18-19-31(43-3)32(21-29)44-4/h9-11,14-21,27,30H,5-8,12-13,22-23H2,1-4H3,(H,36,40)
InChIKeyREYFMHSEVGLJMP-UHFFFAOYSA-N
MW639.79 g/mol
LogP5.60
Rot. Bonds13

About N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132642162) has the molecular formula C34H42FN3O6S and a molecular weight of 639.79 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132642162
Molecular FormulaC34H42FN3O6S
Molecular Weight639.79 g/mol
Exact Mass639.28
IUPAC NameN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H42FN3O6S/c1-5-30(34(40)36-27-12-7-6-8-13-27)37(22-25-11-9-10-24(2)20-25)33(39)23-38(28-16-14-26(35)15-17-28)45(41,42)29-18-19-31(43-3)32(21-29)44-4/h9-11,14-21,27,30H,5-8,12-13,22-23H2,1-4H3,(H,36,40)
InChIKeyREYFMHSEVGLJMP-UHFFFAOYSA-N
XLogP5.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132644084
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132644991
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100566194
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132641617
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132639496
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100565600
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132645347
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645424
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525696
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133264965
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100551316
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125051264

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132642162) is N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is REYFMHSEVGLJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O6S/c1-5-30(34(40)36-27-12-7-6-8-13-27)37(22-25-11-9-10-24(2)20-25)33(39)23-38(28-16-14-26(35)15-17-28)45(41,42)29-18-19-31(43-3)32(21-29)44-4/h9-11,14-21,27,30H,5-8,12-13,22-23H2,1-4H3,(H,36,40).
What are the key properties of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 639.79 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132642162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).