N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C26H33BrFN3O4S — CID 133196398

IUPACN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C26H33BrFN3O4S/c1-19(26(33)29-23-6-3-4-7-23)30(18-20-9-11-21(27)12-10-20)25(32)8-5-17-31(36(2,34)35)24-15-13-22(28)14-16-24/h9-16,19,23H,3-8,17-18H2,1-2H3,(H,29,33)
InChIKeyAOLLXNUKZFTMBG-UHFFFAOYSA-N
MW582.54 g/mol
LogP4.61
Rot. Bonds11

About N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 133196398) has the molecular formula C26H33BrFN3O4S and a molecular weight of 582.54 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID133196398
Molecular FormulaC26H33BrFN3O4S
Molecular Weight582.54 g/mol
Exact Mass581.14
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C26H33BrFN3O4S/c1-19(26(33)29-23-6-3-4-7-23)30(18-20-9-11-21(27)12-10-20)25(32)8-5-17-31(36(2,34)35)24-15-13-22(28)14-16-24/h9-16,19,23H,3-8,17-18H2,1-2H3,(H,29,33)
InChIKeyAOLLXNUKZFTMBG-UHFFFAOYSA-N
XLogP4.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125079951
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100570704
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125056745
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 133175546
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567632
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133175537
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133249738
N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195008
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 133196391
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133198701
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132621742
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 133196398) is N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is AOLLXNUKZFTMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrFN3O4S/c1-19(26(33)29-23-6-3-4-7-23)30(18-20-9-11-21(27)12-10-20)25(32)8-5-17-31(36(2,34)35)24-15-13-22(28)14-16-24/h9-16,19,23H,3-8,17-18H2,1-2H3,(H,29,33).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 582.54 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133196398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).