2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

C22H27Cl2N3O4S — CID 132679996

IUPAC2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O4S/c1-4-18(22(29)25-5-2)26(14-16-10-7-6-8-11-16)20(28)15-27(32(3,30)31)19-13-9-12-17(23)21(19)24/h6-13,18H,4-5,14-15H2,1-3H3,(H,25,29)
InChIKeyVRCVUAIATBOMBU-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.70
Rot. Bonds10

About 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132679996) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
PubChem CID132679996
Molecular FormulaC22H27Cl2N3O4S
Molecular Weight500.45 g/mol
Exact Mass499.11
IUPAC Name2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O4S/c1-4-18(22(29)25-5-2)26(14-16-10-7-6-8-11-16)20(28)15-27(32(3,30)31)19-13-9-12-17(23)21(19)24/h6-13,18H,4-5,14-15H2,1-3H3,(H,25,29)
InChIKeyVRCVUAIATBOMBU-UHFFFAOYSA-N
XLogP3.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132690154
2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687662
(2S)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559859
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559853
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741329
(2S)-2-[benzyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539164
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226881
(2R)-2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659698
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691055
2-[benzyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132676218
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944069
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592741

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (CID 132679996) is 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The InChIKey is VRCVUAIATBOMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O4S/c1-4-18(22(29)25-5-2)26(14-16-10-7-6-8-11-16)20(28)15-27(32(3,30)31)19-13-9-12-17(23)21(19)24/h6-13,18H,4-5,14-15H2,1-3H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 500.45 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132679996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).