N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

C29H33Cl2N3O5S — CID 132751694

IUPACN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-20(2)32-29(36)21(3)33(18-22-11-12-23(30)17-27(22)31)28(35)19-34(40(4,37)38)24-13-15-26(16-14-24)39-25-9-7-6-8-10-25/h6-17,20-21H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyIUHYXZNAVMFHEG-UHFFFAOYSA-N
MW606.57 g/mol
LogP5.88
Rot. Bonds12

About N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (PubChem CID 132751694) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
PubChem CID132751694
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-20(2)32-29(36)21(3)33(18-22-11-12-23(30)17-27(22)31)28(35)19-34(40(4,37)38)24-13-15-26(16-14-24)39-25-9-7-6-8-10-25/h6-17,20-21H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyIUHYXZNAVMFHEG-UHFFFAOYSA-N
XLogP5.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125092289
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100578447
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 100579946
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 132753847
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125072699
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125091052
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125093693
2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679936
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100578354
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125088685
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100578344
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132740599

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (CID 132751694) is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The InChIKey is IUHYXZNAVMFHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-5-20(2)32-29(36)21(3)33(18-22-11-12-23(30)17-27(22)31)28(35)19-34(40(4,37)38)24-13-15-26(16-14-24)39-25-9-7-6-8-10-25/h6-17,20-21H,5,18-19H2,1-4H3,(H,32,36).
What are the key properties of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide has a molecular weight of 606.57 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132751694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).