2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

C23H30ClN3O5S — CID 132679417

IUPAC2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-5-20(23(29)25-2)26(14-13-17-9-7-6-8-10-17)22(28)16-27(33(4,30)31)18-11-12-21(32-3)19(24)15-18/h6-12,15,20H,5,13-14,16H2,1-4H3,(H,25,29)
InChIKeyWLSRAFYYXMUPAE-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.71
Rot. Bonds11

About 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (PubChem CID 132679417) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
PubChem CID132679417
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-5-20(23(29)25-2)26(14-13-17-9-7-6-8-10-17)22(28)16-27(33(4,30)31)18-11-12-21(32-3)19(24)15-18/h6-12,15,20H,5,13-14,16H2,1-4H3,(H,25,29)
InChIKeyWLSRAFYYXMUPAE-UHFFFAOYSA-N
XLogP2.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132747190
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511457
2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132681597
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050855
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132631682
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132638122
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125101000
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125069512
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703688
(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524810
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692621
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132690899

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (CID 132679417) is 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is CCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The InChIKey is WLSRAFYYXMUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-5-20(23(29)25-2)26(14-13-17-9-7-6-8-10-17)22(28)16-27(33(4,30)31)18-11-12-21(32-3)19(24)15-18/h6-12,15,20H,5,13-14,16H2,1-4H3,(H,25,29).
What are the key properties of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide has a molecular weight of 496.03 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is sourced from PubChem (CID 132679417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).