N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C24H32ClN3O4S — CID 132945682

IUPACN-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O4S/c1-5-18(2)26-24(30)19(3)27(16-15-20-9-7-6-8-10-20)23(29)17-28(33(4,31)32)22-13-11-21(25)12-14-22/h6-14,18-19H,5,15-17H2,1-4H3,(H,26,30)
InChIKeyMFXOCJPJFVNMQC-UHFFFAOYSA-N
MW494.06 g/mol
LogP3.48
Rot. Bonds11

About N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132945682) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132945682
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC NameN-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O4S/c1-5-18(2)26-24(30)19(3)27(16-15-20-9-7-6-8-10-20)23(29)17-28(33(4,31)32)22-13-11-21(25)12-14-22/h6-14,18-19H,5,15-17H2,1-4H3,(H,26,30)
InChIKeyMFXOCJPJFVNMQC-UHFFFAOYSA-N
XLogP3.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132728835
(2S)-2-[benzyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125071193
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100633236
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125093059
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125089660
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101600
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098213
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098214
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125100996
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 125094260
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100631542
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125095364

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132945682) is N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is MFXOCJPJFVNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-5-18(2)26-24(30)19(3)27(16-15-20-9-7-6-8-10-20)23(29)17-28(33(4,31)32)22-13-11-21(25)12-14-22/h6-14,18-19H,5,15-17H2,1-4H3,(H,26,30).
What are the key properties of N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 494.06 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132945682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).