N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C29H32Cl2FN3O4S — CID 132752036

IUPACN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32Cl2FN3O4S/c1-4-5-16-33-29(37)21(3)34(18-22-8-9-23(30)17-27(22)31)28(36)19-35(25-12-10-24(32)11-13-25)40(38,39)26-14-6-20(2)7-15-26/h6-15,17,21H,4-5,16,18-19H2,1-3H3,(H,33,37)
InChIKeyFFVVCDDZXRNRLS-UHFFFAOYSA-N
MW608.56 g/mol
LogP5.97
Rot. Bonds12

About N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132752036) has the molecular formula C29H32Cl2FN3O4S and a molecular weight of 608.56 g/mol. Its IUPAC name is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132752036
Molecular FormulaC29H32Cl2FN3O4S
Molecular Weight608.56 g/mol
Exact Mass607.15
IUPAC NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32Cl2FN3O4S/c1-4-5-16-33-29(37)21(3)34(18-22-8-9-23(30)17-27(22)31)28(36)19-35(25-12-10-24(32)11-13-25)40(38,39)26-14-6-20(2)7-15-26/h6-15,17,21H,4-5,16,18-19H2,1-3H3,(H,33,37)
InChIKeyFFVVCDDZXRNRLS-UHFFFAOYSA-N
XLogP5.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
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

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132755593
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132751970
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132698438
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132758164
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132696982
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695921
2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132696975
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132757816
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757522
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100692749
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132753660
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682337

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132752036) is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is FFVVCDDZXRNRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O4S/c1-4-5-16-33-29(37)21(3)34(18-22-8-9-23(30)17-27(22)31)28(36)19-35(25-12-10-24(32)11-13-25)40(38,39)26-14-6-20(2)7-15-26/h6-15,17,21H,4-5,16,18-19H2,1-3H3,(H,33,37).
What are the key properties of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 608.56 g/mol, XLogP of 5.97, 12 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-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132752036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).