4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C28H30Cl3N3O4S — CID 132637517

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H30Cl3N3O4S/c1-32-28(36)26(17-20-7-4-3-5-8-20)33(19-21-10-11-23(30)18-25(21)31)27(35)9-6-16-34(39(2,37)38)24-14-12-22(29)13-15-24/h3-5,7-8,10-15,18,26H,6,9,16-17,19H2,1-2H3,(H,32,36)
InChIKeyNJRPINIFGOIHFS-UHFFFAOYSA-N
MW610.99 g/mol
LogP5.58
Rot. Bonds12

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132637517) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID132637517
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H30Cl3N3O4S/c1-32-28(36)26(17-20-7-4-3-5-8-20)33(19-21-10-11-23(30)18-25(21)31)27(35)9-6-16-34(39(2,37)38)24-14-12-22(29)13-15-24/h3-5,7-8,10-15,18,26H,6,9,16-17,19H2,1-2H3,(H,32,36)
InChIKeyNJRPINIFGOIHFS-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100533539
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100687440
4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100699017
N-[(2,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125074513
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133206885
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100532418
N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630287
N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100697040
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100687969
4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132631409
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 125109851
N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133150670

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132637517) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is NJRPINIFGOIHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-32-28(36)26(17-20-7-4-3-5-8-20)33(19-21-10-11-23(30)18-25(21)31)27(35)9-6-16-34(39(2,37)38)24-14-12-22(29)13-15-24/h3-5,7-8,10-15,18,26H,6,9,16-17,19H2,1-2H3,(H,32,36).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 610.99 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132637517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).