N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

C24H30Cl2FN3O4S — CID 132737552

IUPACN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C24H30Cl2FN3O4S/c1-6-21(23(32)28-24(2,3)4)29(14-16-10-11-19(25)20(26)12-16)22(31)15-30(35(5,33)34)18-9-7-8-17(27)13-18/h7-13,21H,6,14-15H2,1-5H3,(H,28,32)
InChIKeySYLMLGVRSVUBNZ-UHFFFAOYSA-N
MW546.49 g/mol
LogP4.62
Rot. Bonds9

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132737552) has the molecular formula C24H30Cl2FN3O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132737552
Molecular FormulaC24H30Cl2FN3O4S
Molecular Weight546.49 g/mol
Exact Mass545.13
IUPAC NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C24H30Cl2FN3O4S/c1-6-21(23(32)28-24(2,3)4)29(14-16-10-11-19(25)20(26)12-16)22(31)15-30(35(5,33)34)18-9-7-8-17(27)13-18/h7-13,21H,6,14-15H2,1-5H3,(H,28,32)
InChIKeySYLMLGVRSVUBNZ-UHFFFAOYSA-N
XLogP4.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132737523
N-tert-butyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132945051
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132755463
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132744066
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125093538
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132743762
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100701787
2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132629676
2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide
CID 132690960
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132744216
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592244
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125057410

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132737552) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is SYLMLGVRSVUBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2FN3O4S/c1-6-21(23(32)28-24(2,3)4)29(14-16-10-11-19(25)20(26)12-16)22(31)15-30(35(5,33)34)18-9-7-8-17(27)13-18/h7-13,21H,6,14-15H2,1-5H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 546.49 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132737552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).