N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

C30H40FN3O6S — CID 132633577

IUPACN-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C30H40FN3O6S/c1-3-26(30(36)32-24-8-5-4-6-9-24)33(21-22-11-13-23(31)14-12-22)29(35)10-7-17-34(41(2,37)38)25-15-16-27-28(20-25)40-19-18-39-27/h11-16,20,24,26H,3-10,17-19,21H2,1-2H3,(H,32,36)
InChIKeyPLZDXOMQJZVYMP-UHFFFAOYSA-N
MW589.73 g/mol
LogP4.40
Rot. Bonds12

About N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132633577) has the molecular formula C30H40FN3O6S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID132633577
Molecular FormulaC30H40FN3O6S
Molecular Weight589.73 g/mol
Exact Mass589.26
IUPAC NameN-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C30H40FN3O6S/c1-3-26(30(36)32-24-8-5-4-6-9-24)33(21-22-11-13-23(31)14-12-22)29(35)10-7-17-34(41(2,37)38)25-15-16-27-28(20-25)40-19-18-39-27/h11-16,20,24,26H,3-10,17-19,21H2,1-2H3,(H,32,36)
InChIKeyPLZDXOMQJZVYMP-UHFFFAOYSA-N
XLogP4.40
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548524
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600536
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
CID 100581682
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide
CID 132628141
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640189
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534944
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 100618950
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637842
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (CID 132633577) is N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is PLZDXOMQJZVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O6S/c1-3-26(30(36)32-24-8-5-4-6-9-24)33(21-22-11-13-23(31)14-12-22)29(35)10-7-17-34(41(2,37)38)25-15-16-27-28(20-25)40-19-18-39-27/h11-16,20,24,26H,3-10,17-19,21H2,1-2H3,(H,32,36).
What are the key properties of N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 589.73 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132633577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).