(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C24H31ClFN3O4S — CID 100579667

IUPAC(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C24H31ClFN3O4S/c1-5-13-27-24(31)21(6-2)28(15-18-7-10-20(26)11-8-18)23(30)16-29(34(4,32)33)22-12-9-19(25)14-17(22)3/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,27,31)/t21-/m0/s1
InChIKeySGLFZBAPCFRXLX-NRFANRHFSA-N
MW512.05 g/mol
LogP3.89
Rot. Bonds11

About (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100579667) has the molecular formula C24H31ClFN3O4S and a molecular weight of 512.05 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100579667
Molecular FormulaC24H31ClFN3O4S
Molecular Weight512.05 g/mol
Exact Mass511.17
IUPAC Name(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C24H31ClFN3O4S/c1-5-13-27-24(31)21(6-2)28(15-18-7-10-20(26)11-8-18)23(30)16-29(34(4,32)33)22-12-9-19(25)14-17(22)3/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,27,31)/t21-/m0/s1
InChIKeySGLFZBAPCFRXLX-NRFANRHFSA-N
XLogP3.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573391
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132679686
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100580816
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100572904
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573410
(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545919
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 125097048
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100702112
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132677539
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100572703
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579314
2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132681202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 100579667) is (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is SGLFZBAPCFRXLX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31ClFN3O4S/c1-5-13-27-24(31)21(6-2)28(15-18-7-10-20(26)11-8-18)23(30)16-29(34(4,32)33)22-12-9-19(25)14-17(22)3/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 512.05 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100579667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).