N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C24H31ClFN3O5S — CID 133151593

IUPACN-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31ClFN3O5S/c1-5-6-13-27-24(31)17(2)28(15-18-9-7-8-10-21(18)26)23(30)16-29(35(4,32)33)19-11-12-22(34-3)20(25)14-19/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,27,31)
InChIKeyYLNINCYMIQGNEJ-UHFFFAOYSA-N
MW528.05 g/mol
LogP3.59
Rot. Bonds12

About N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133151593) has the molecular formula C24H31ClFN3O5S and a molecular weight of 528.05 g/mol. Its IUPAC name is N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID133151593
Molecular FormulaC24H31ClFN3O5S
Molecular Weight528.05 g/mol
Exact Mass527.17
IUPAC NameN-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31ClFN3O5S/c1-5-6-13-27-24(31)17(2)28(15-18-9-7-8-10-21(18)26)23(30)16-29(35(4,32)33)19-11-12-22(34-3)20(25)14-19/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,27,31)
InChIKeyYLNINCYMIQGNEJ-UHFFFAOYSA-N
XLogP3.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100562557
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100562566
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132745273
N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151587
(2R)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560788
(2R)-N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560388
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132621863
(2R)-N-butyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562420
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561677
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125095953
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151643
N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 133151596

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133151593) is N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is YLNINCYMIQGNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O5S/c1-5-6-13-27-24(31)17(2)28(15-18-9-7-8-10-21(18)26)23(30)16-29(35(4,32)33)19-11-12-22(34-3)20(25)14-19/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,27,31).
What are the key properties of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 528.05 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133151593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).