2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

C23H30ClN3O4S — CID 132944738

IUPAC2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-5-21(23(29)25-6-2)26(15-18-11-7-8-13-20(18)24)22(28)16-27(32(4,30)31)19-12-9-10-17(3)14-19/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyYMAKDZKONICEBD-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.36
Rot. Bonds10

About 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132944738) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
PubChem CID132944738
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-5-21(23(29)25-6-2)26(15-18-11-7-8-13-20(18)24)22(28)16-27(32(4,30)31)19-12-9-10-17(3)14-19/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyYMAKDZKONICEBD-UHFFFAOYSA-N
XLogP3.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944772
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132675961
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132675962
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691055
2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132943632
(2S)-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545392
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566220
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132736524
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132681569
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132679012
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132684393
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636310

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (CID 132944738) is 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The InChIKey is YMAKDZKONICEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-5-21(23(29)25-6-2)26(15-18-11-7-8-13-20(18)24)22(28)16-27(32(4,30)31)19-12-9-10-17(3)14-19/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 480.03 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132944738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).