N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide

C25H33Cl2N3O4S — CID 133151450

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-4-5-15-28-25(32)19(2)29(18-20-8-6-9-22(27)17-20)24(31)10-7-16-30(35(3,33)34)23-13-11-21(26)12-14-23/h6,8-9,11-14,17,19H,4-5,7,10,15-16,18H2,1-3H3,(H,28,32)
InChIKeyXQXGCWQLDXMDMH-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.87
Rot. Bonds13

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide (PubChem CID 133151450) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
PubChem CID133151450
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-4-5-15-28-25(32)19(2)29(18-20-8-6-9-22(27)17-20)24(31)10-7-16-30(35(3,33)34)23-13-11-21(26)12-14-23/h6,8-9,11-14,17,19H,4-5,7,10,15-16,18H2,1-3H3,(H,28,32)
InChIKeyXQXGCWQLDXMDMH-UHFFFAOYSA-N
XLogP4.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 133152023
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133151398
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 132744869
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 100571269
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100557216
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132731633
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132620459
N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730163
N-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740233
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100555339
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 100628843

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide (CID 133151450) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide is CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide?
The InChIKey is XQXGCWQLDXMDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-4-5-15-28-25(32)19(2)29(18-20-8-6-9-22(27)17-20)24(31)10-7-16-30(35(3,33)34)23-13-11-21(26)12-14-23/h6,8-9,11-14,17,19H,4-5,7,10,15-16,18H2,1-3H3,(H,28,32).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide has a molecular weight of 542.53 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 133151450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).