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

C29H32Cl3N3O4S — CID 133206770

IUPACN-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl3N3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-11-24(31)18-26(22)32)28(36)20-35(40(2,38)39)25-14-12-23(30)13-15-25/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37)
InChIKeyOQMGSZILDURWOP-UHFFFAOYSA-N
MW625.02 g/mol
LogP5.97
Rot. Bonds13

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

N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133206770) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133206770
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC NameN-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl3N3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-11-24(31)18-26(22)32)28(36)20-35(40(2,38)39)25-14-12-23(30)13-15-25/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37)
InChIKeyOQMGSZILDURWOP-UHFFFAOYSA-N
XLogP5.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 55.97
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

(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100683504
(2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100683756
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100687440
(2R)-N-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100683401
(2S)-N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100684006
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255657
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100691771
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682337
2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255741
(2R)-N-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608980
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100700767
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609044

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133206770) is N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is OQMGSZILDURWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-11-24(31)18-26(22)32)28(36)20-35(40(2,38)39)25-14-12-23(30)13-15-25/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37).
What are the key properties of N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 5.97, 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-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133206770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).