2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide

C26H26Cl2FN3O4S — CID 132690671

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26Cl2FN3O4S/c1-3-24(26(34)30-2)31(16-18-9-11-19(27)12-10-18)25(33)17-32(20-13-14-23(29)22(28)15-20)37(35,36)21-7-5-4-6-8-21/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)
InChIKeyVFDZQIPMFBKIBR-UHFFFAOYSA-N
MW566.48 g/mol
LogP4.88
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132690671) has the molecular formula C26H26Cl2FN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132690671
Molecular FormulaC26H26Cl2FN3O4S
Molecular Weight566.48 g/mol
Exact Mass565.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26Cl2FN3O4S/c1-3-24(26(34)30-2)31(16-18-9-11-19(27)12-10-18)25(33)17-32(20-13-14-23(29)22(28)15-20)37(35,36)21-7-5-4-6-8-21/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)
InChIKeyVFDZQIPMFBKIBR-UHFFFAOYSA-N
XLogP4.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132687899
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694705
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132695341
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100540703
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100540693
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132688344
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692621
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688311
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644150
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642482
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692297
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide (CID 132690671) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is VFDZQIPMFBKIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O4S/c1-3-24(26(34)30-2)31(16-18-9-11-19(27)12-10-18)25(33)17-32(20-13-14-23(29)22(28)15-20)37(35,36)21-7-5-4-6-8-21/h4-15,24H,3,16-17H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 566.48 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132690671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).