2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

C22H26Cl3N3O4S — CID 132685124

IUPAC2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H26Cl3N3O4S/c1-4-19(22(30)26-5-2)27(13-15-10-11-16(23)12-18(15)25)21(29)14-28(33(3,31)32)20-9-7-6-8-17(20)24/h6-12,19H,4-5,13-14H2,1-3H3,(H,26,30)
InChIKeyVFGQWTYISDOPLL-UHFFFAOYSA-N
MW534.89 g/mol
LogP4.36
Rot. Bonds10

About 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132685124) has the molecular formula C22H26Cl3N3O4S and a molecular weight of 534.89 g/mol. Its IUPAC name is 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132685124
Molecular FormulaC22H26Cl3N3O4S
Molecular Weight534.89 g/mol
Exact Mass533.07
IUPAC Name2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H26Cl3N3O4S/c1-4-19(22(30)26-5-2)27(13-15-10-11-16(23)12-18(15)25)21(29)14-28(33(3,31)32)20-9-7-6-8-17(20)24/h6-12,19H,4-5,13-14H2,1-3H3,(H,26,30)
InChIKeyVFGQWTYISDOPLL-UHFFFAOYSA-N
XLogP4.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691055
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100586369
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741322
2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631361
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100721244
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132691031
(2R)-N-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100683401
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100720736
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586410
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693442
2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132637861
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125103295

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132685124) is 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is VFGQWTYISDOPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3N3O4S/c1-4-19(22(30)26-5-2)27(13-15-10-11-16(23)12-18(15)25)21(29)14-28(33(3,31)32)20-9-7-6-8-17(20)24/h6-12,19H,4-5,13-14H2,1-3H3,(H,26,30).
What are the key properties of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 534.89 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132685124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).