N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H32Cl2FN3O4S — CID 133207477

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl2FN3O4S/c1-3-4-17-33-29(37)27(18-21-9-6-5-7-10-21)34(19-24-25(30)11-8-12-26(24)31)28(36)20-35(40(2,38)39)23-15-13-22(32)14-16-23/h5-16,27H,3-4,17-20H2,1-2H3,(H,33,37)
InChIKeyXXLRIRPBCNNTKJ-UHFFFAOYSA-N
MW608.56 g/mol
LogP5.45
Rot. Bonds13

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133207477) has the molecular formula C29H32Cl2FN3O4S and a molecular weight of 608.56 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133207477
Molecular FormulaC29H32Cl2FN3O4S
Molecular Weight608.56 g/mol
Exact Mass607.15
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl2FN3O4S/c1-3-4-17-33-29(37)27(18-21-9-6-5-7-10-21)34(19-24-25(30)11-8-12-26(24)31)28(36)20-35(40(2,38)39)23-15-13-22(32)14-16-23/h5-16,27H,3-4,17-20H2,1-2H3,(H,33,37)
InChIKeyXXLRIRPBCNNTKJ-UHFFFAOYSA-N
XLogP5.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 55.45
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

(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100700767
(2S)-N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100703331
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100701380
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692144
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100702617
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207412
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207448
2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153970
(2R)-N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657656
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100700490
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100700482
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100655757

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133207477) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XXLRIRPBCNNTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O4S/c1-3-4-17-33-29(37)27(18-21-9-6-5-7-10-21)34(19-24-25(30)11-8-12-26(24)31)28(36)20-35(40(2,38)39)23-15-13-22(32)14-16-23/h5-16,27H,3-4,17-20H2,1-2H3,(H,33,37).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 608.56 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).