N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

C21H25F2N3O4S — CID 17473642

IUPACN-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H25F2N3O4S/c1-13(2)10-19(26-31(29,30)16-7-4-14(3)5-8-16)21(28)24-12-20(27)25-15-6-9-17(22)18(23)11-15/h4-9,11,13,19,26H,10,12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyFIFJMVPLDVQVSG-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.72
Rot. Bonds9

About N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 17473642) has the molecular formula C21H25F2N3O4S and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID17473642
Molecular FormulaC21H25F2N3O4S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H25F2N3O4S/c1-13(2)10-19(26-31(29,30)16-7-4-14(3)5-8-16)21(28)24-12-20(27)25-15-6-9-17(22)18(23)11-15/h4-9,11,13,19,26H,10,12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyFIFJMVPLDVQVSG-UHFFFAOYSA-N
XLogP2.72
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
(2R)-N-(2,4-difluorophenyl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 7973013
2,4-dichloro-N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 55328495
4-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 43007121
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 51857607
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 55347863
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 17473642) is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is FIFJMVPLDVQVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S/c1-13(2)10-19(26-31(29,30)16-7-4-14(3)5-8-16)21(28)24-12-20(27)25-15-6-9-17(22)18(23)11-15/h4-9,11,13,19,26H,10,12H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 453.51 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 17473642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).