2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C25H34ClN3O5S — CID 132683685

IUPAC2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-6-22(25(31)27-3)28(17-19-10-7-9-18(2)15-19)24(30)11-8-14-29(35(5,32)33)20-12-13-23(34-4)21(26)16-20/h7,9-10,12-13,15-16,22H,6,8,11,14,17H2,1-5H3,(H,27,31)
InChIKeyHSHKSMROCCGSDY-UHFFFAOYSA-N
MW524.08 g/mol
LogP3.76
Rot. Bonds12

About 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132683685) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132683685
Molecular FormulaC25H34ClN3O5S
Molecular Weight524.08 g/mol
Exact Mass523.19
IUPAC Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-6-22(25(31)27-3)28(17-19-10-7-9-18(2)15-19)24(30)11-8-14-29(35(5,32)33)20-12-13-23(34-4)21(26)16-20/h7,9-10,12-13,15-16,22H,6,8,11,14,17H2,1-5H3,(H,27,31)
InChIKeyHSHKSMROCCGSDY-UHFFFAOYSA-N
XLogP3.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678372
(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608996
N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100661801
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125089327
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125067042
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125071629
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132694613
2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132678384
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100683287
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747596
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125078597
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125061808

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132683685) is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is HSHKSMROCCGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-6-22(25(31)27-3)28(17-19-10-7-9-18(2)15-19)24(30)11-8-14-29(35(5,32)33)20-12-13-23(34-4)21(26)16-20/h7,9-10,12-13,15-16,22H,6,8,11,14,17H2,1-5H3,(H,27,31).
What are the key properties of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 524.08 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132683685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).