2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

C28H30Cl3N3O4S — CID 132696411

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-14-32-28(36)26(4-2)33(18-20-10-12-21(29)13-11-20)27(35)19-34(24-16-22(30)15-23(31)17-24)39(37,38)25-8-6-5-7-9-25/h5-13,15-17,26H,3-4,14,18-19H2,1-2H3,(H,32,36)
InChIKeyFDYBUUBFTHBHHC-UHFFFAOYSA-N
MW610.99 g/mol
LogP6.18
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132696411) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132696411
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-14-32-28(36)26(4-2)33(18-20-10-12-21(29)13-11-20)27(35)19-34(24-16-22(30)15-23(31)17-24)39(37,38)25-8-6-5-7-9-25/h5-13,15-17,26H,3-4,14,18-19H2,1-2H3,(H,32,36)
InChIKeyFDYBUUBFTHBHHC-UHFFFAOYSA-N
XLogP6.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.99
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132686473
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584550
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577888
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100573279
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132739954
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132751060
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231461
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571706
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132689816
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132695857
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571538
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100540693

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 132696411) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is FDYBUUBFTHBHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-3-14-32-28(36)26(4-2)33(18-20-10-12-21(29)13-11-20)27(35)19-34(24-16-22(30)15-23(31)17-24)39(37,38)25-8-6-5-7-9-25/h5-13,15-17,26H,3-4,14,18-19H2,1-2H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 610.99 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132696411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).