N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide

C30H35Cl2FN4O4S — CID 133207269

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C30H35Cl2FN4O4S/c1-4-5-17-34-30(39)28(19-22-11-7-6-8-12-22)36(20-23-15-16-24(31)25(32)18-23)29(38)21-37(42(40,41)35(2)3)27-14-10-9-13-26(27)33/h6-16,18,28H,4-5,17,19-21H2,1-3H3,(H,34,39)
InChIKeyHDYXPVYIQKRDBT-UHFFFAOYSA-N
MW637.61 g/mol
LogP5.30
Rot. Bonds14

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133207269) has the molecular formula C30H35Cl2FN4O4S and a molecular weight of 637.61 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
PubChem CID133207269
Molecular FormulaC30H35Cl2FN4O4S
Molecular Weight637.61 g/mol
Exact Mass636.17
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C30H35Cl2FN4O4S/c1-4-5-17-34-30(39)28(19-22-11-7-6-8-12-22)36(20-23-15-16-24(31)25(32)18-23)29(38)21-37(42(40,41)35(2)3)27-14-10-9-13-26(27)33/h6-16,18,28H,4-5,17,19-21H2,1-3H3,(H,34,39)
InChIKeyHDYXPVYIQKRDBT-UHFFFAOYSA-N
XLogP5.30
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 55.30
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)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690167
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692116
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide
CID 100655099
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694138
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690568
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258782
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207056
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132629675
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207216
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207052
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207047
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689999

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide (CID 133207269) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is HDYXPVYIQKRDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2FN4O4S/c1-4-5-17-34-30(39)28(19-22-11-7-6-8-12-22)36(20-23-15-16-24(31)25(32)18-23)29(38)21-37(42(40,41)35(2)3)27-14-10-9-13-26(27)33/h6-16,18,28H,4-5,17,19-21H2,1-3H3,(H,34,39).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 637.61 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).