N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C25H32Cl3N3O4S — CID 133205043

IUPACN-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O4S/c1-17(2)15-29-25(33)18(3)30(16-19-7-5-8-20(26)13-19)24(32)9-6-12-31(36(4,34)35)23-14-21(27)10-11-22(23)28/h5,7-8,10-11,13-14,17-18H,6,9,12,15-16H2,1-4H3,(H,29,33)
InChIKeyOLZKZRDUSWBIAC-UHFFFAOYSA-N
MW576.97 g/mol
LogP5.38
Rot. Bonds12

About N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 133205043) has the molecular formula C25H32Cl3N3O4S and a molecular weight of 576.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID133205043
Molecular FormulaC25H32Cl3N3O4S
Molecular Weight576.97 g/mol
Exact Mass575.12
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O4S/c1-17(2)15-29-25(33)18(3)30(16-19-7-5-8-20(26)13-19)24(32)9-6-12-31(36(4,34)35)23-14-21(27)10-11-22(23)28/h5,7-8,10-11,13-14,17-18H,6,9,12,15-16H2,1-4H3,(H,29,33)
InChIKeyOLZKZRDUSWBIAC-UHFFFAOYSA-N
XLogP5.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132740126
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132684537
N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100718375
N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125088822
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132731671
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100520979
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125090475
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125103364
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132740200
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 100626225
N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100641964
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100718354

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 133205043) is N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is OLZKZRDUSWBIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl3N3O4S/c1-17(2)15-29-25(33)18(3)30(16-19-7-5-8-20(26)13-19)24(32)9-6-12-31(36(4,34)35)23-14-21(27)10-11-22(23)28/h5,7-8,10-11,13-14,17-18H,6,9,12,15-16H2,1-4H3,(H,29,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 576.97 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 133205043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).