N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

C24H29Cl2F2N3O4S — CID 132690337

IUPACN-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C24H29Cl2F2N3O4S/c1-4-11-29-24(33)16(2)30(15-17-7-9-19(25)20(26)13-17)23(32)6-5-12-31(36(3,34)35)18-8-10-21(27)22(28)14-18/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,29,33)
InChIKeyNGOKGWWUJFVGEY-UHFFFAOYSA-N
MW564.48 g/mol
LogP4.76
Rot. Bonds12

About N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132690337) has the molecular formula C24H29Cl2F2N3O4S and a molecular weight of 564.48 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID132690337
Molecular FormulaC24H29Cl2F2N3O4S
Molecular Weight564.48 g/mol
Exact Mass563.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C24H29Cl2F2N3O4S/c1-4-11-29-24(33)16(2)30(15-17-7-9-19(25)20(26)13-17)23(32)6-5-12-31(36(3,34)35)18-8-10-21(27)22(28)14-18/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,29,33)
InChIKeyNGOKGWWUJFVGEY-UHFFFAOYSA-N
XLogP4.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132687909
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681963
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 132744869
N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132684576
N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132687397
N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100509109
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100500844
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507532
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100529090
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507062
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132679799
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132735931

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132690337) is N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is NGOKGWWUJFVGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2F2N3O4S/c1-4-11-29-24(33)16(2)30(15-17-7-9-19(25)20(26)13-17)23(32)6-5-12-31(36(3,34)35)18-8-10-21(27)22(28)14-18/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,29,33).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 564.48 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132690337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).