2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide

C21H24Cl3N3O4S — CID 132682972

IUPAC2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H24Cl3N3O4S/c1-4-25-21(29)14(2)26(12-15-7-5-6-8-17(15)23)20(28)13-27(32(3,30)31)19-11-16(22)9-10-18(19)24/h5-11,14H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyBSZCGKZNTKIIPR-UHFFFAOYSA-N
MW520.87 g/mol
LogP3.97
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide

2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132682972) has the molecular formula C21H24Cl3N3O4S and a molecular weight of 520.87 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132682972
Molecular FormulaC21H24Cl3N3O4S
Molecular Weight520.87 g/mol
Exact Mass519.06
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H24Cl3N3O4S/c1-4-25-21(29)14(2)26(12-15-7-5-6-8-17(15)23)20(28)13-27(32(3,30)31)19-11-16(22)9-10-18(19)24/h5-11,14H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyBSZCGKZNTKIIPR-UHFFFAOYSA-N
XLogP3.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132687687
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132696766
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132691057
N-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132733230
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694994
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100672285
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752357
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132679909
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132685124
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132688683
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132619404
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693442

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (CID 132682972) is 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is BSZCGKZNTKIIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N3O4S/c1-4-25-21(29)14(2)26(12-15-7-5-6-8-17(15)23)20(28)13-27(32(3,30)31)19-11-16(22)9-10-18(19)24/h5-11,14H,4,12-13H2,1-3H3,(H,25,29).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 520.87 g/mol, XLogP of 3.97, 9 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-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132682972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).