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

C24H31ClFN3O5S — CID 132732989

IUPAC2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H31ClFN3O5S/c1-16(2)13-27-24(31)17(3)28(14-18-6-8-19(26)9-7-18)23(30)15-29(35(5,32)33)20-10-11-22(34-4)21(25)12-20/h6-12,16-17H,13-15H2,1-5H3,(H,27,31)
InChIKeyCOBZXODRQCERNS-UHFFFAOYSA-N
MW528.05 g/mol
LogP3.44
Rot. Bonds11

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

2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132732989) has the molecular formula C24H31ClFN3O5S and a molecular weight of 528.05 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132732989
Molecular FormulaC24H31ClFN3O5S
Molecular Weight528.05 g/mol
Exact Mass527.17
IUPAC Name2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H31ClFN3O5S/c1-16(2)13-27-24(31)17(3)28(14-18-6-8-19(26)9-7-18)23(30)15-29(35(5,32)33)20-10-11-22(34-4)21(25)12-20/h6-12,16-17H,13-15H2,1-5H3,(H,27,31)
InChIKeyCOBZXODRQCERNS-UHFFFAOYSA-N
XLogP3.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081406
2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132727017
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725581
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132732016
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055901
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067461
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125070209
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081452
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720560
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132687482
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069407
2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679489

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132732989) is 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is COBZXODRQCERNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O5S/c1-16(2)13-27-24(31)17(3)28(14-18-6-8-19(26)9-7-18)23(30)15-29(35(5,32)33)20-10-11-22(34-4)21(25)12-20/h6-12,16-17H,13-15H2,1-5H3,(H,27,31).
What are the key properties of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 528.05 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132732989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).