N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C25H32Cl2FN3O4S — CID 133226046

IUPACN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H32Cl2FN3O4S/c1-5-17(2)29-25(33)18(3)30(16-19-9-6-7-10-22(19)28)24(32)11-8-14-31(36(4,34)35)23-15-20(26)12-13-21(23)27/h6-7,9-10,12-13,15,17-18H,5,8,11,14,16H2,1-4H3,(H,29,33)
InChIKeyRZDKPEKJVWNVQT-UHFFFAOYSA-N
MW560.52 g/mol
LogP5.01
Rot. Bonds12

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133226046) has the molecular formula C25H32Cl2FN3O4S and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID133226046
Molecular FormulaC25H32Cl2FN3O4S
Molecular Weight560.52 g/mol
Exact Mass559.15
IUPAC NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H32Cl2FN3O4S/c1-5-17(2)29-25(33)18(3)30(16-19-9-6-7-10-22(19)28)24(32)11-8-14-31(36(4,34)35)23-15-20(26)12-13-21(23)27/h6-7,9-10,12-13,15,17-18H,5,8,11,14,16H2,1-4H3,(H,29,33)
InChIKeyRZDKPEKJVWNVQT-UHFFFAOYSA-N
XLogP5.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194414
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132740216
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132740953
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125094383
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100546344
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125050508
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100557548
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125084378
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100581971
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125110087
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125103474
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125103786

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 133226046) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is RZDKPEKJVWNVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2FN3O4S/c1-5-17(2)29-25(33)18(3)30(16-19-9-6-7-10-22(19)28)24(32)11-8-14-31(36(4,34)35)23-15-20(26)12-13-21(23)27/h6-7,9-10,12-13,15,17-18H,5,8,11,14,16H2,1-4H3,(H,29,33).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 560.52 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133226046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).