(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide

C23H28ClF2N3O4S — CID 100555339

IUPAC(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClF2N3O4S/c1-4-5-11-27-23(31)16(2)28(14-17-7-6-8-18(24)12-17)22(30)15-29(34(3,32)33)19-9-10-20(25)21(26)13-19/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyYCXAUZJETWSFDL-INIZCTEOSA-N
MW516.01 g/mol
LogP3.72
Rot. Bonds11

About (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 100555339) has the molecular formula C23H28ClF2N3O4S and a molecular weight of 516.01 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID100555339
Molecular FormulaC23H28ClF2N3O4S
Molecular Weight516.01 g/mol
Exact Mass515.15
IUPAC Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClF2N3O4S/c1-4-5-11-27-23(31)16(2)28(14-17-7-6-8-18(24)12-17)22(30)15-29(34(3,32)33)19-9-10-20(25)21(26)13-19/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyYCXAUZJETWSFDL-INIZCTEOSA-N
XLogP3.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.01
LogP ≤ 53.72
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-butyl-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151362
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133151319
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258870
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151311
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619431
(2R)-N-butyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562420
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569257
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553441
N-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133151317
2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152276
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677029
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133151450

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 100555339) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is YCXAUZJETWSFDL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClF2N3O4S/c1-4-5-11-27-23(31)16(2)28(14-17-7-6-8-18(24)12-17)22(30)15-29(34(3,32)33)19-9-10-20(25)21(26)13-19/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 516.01 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100555339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).