(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C22H26Cl3N3O4S — CID 100512172

IUPAC(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H26Cl3N3O4S/c1-4-12-26-22(30)15(2)27(13-16-17(23)9-7-10-18(16)24)21(29)14-28(33(3,31)32)20-11-6-5-8-19(20)25/h5-11,15H,4,12-14H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyVJEAKXJFGXTZHF-HNNXBMFYSA-N
MW534.89 g/mol
LogP4.36
Rot. Bonds10

About (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100512172) has the molecular formula C22H26Cl3N3O4S and a molecular weight of 534.89 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100512172
Molecular FormulaC22H26Cl3N3O4S
Molecular Weight534.89 g/mol
Exact Mass533.07
IUPAC Name(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H26Cl3N3O4S/c1-4-12-26-22(30)15(2)27(13-16-17(23)9-7-10-18(16)24)21(29)14-28(33(3,31)32)20-11-6-5-8-19(20)25/h5-11,15H,4,12-14H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyVJEAKXJFGXTZHF-HNNXBMFYSA-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-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132684463
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505490
(2R)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100512431
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100512244
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132691057
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628664
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132687225
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125045861
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100512334
N-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150846
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132682063
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100513672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100512172) is (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is VJEAKXJFGXTZHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26Cl3N3O4S/c1-4-12-26-22(30)15(2)27(13-16-17(23)9-7-10-18(16)24)21(29)14-28(33(3,31)32)20-11-6-5-8-19(20)25/h5-11,15H,4,12-14H2,1-3H3,(H,26,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide 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 (2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100512172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).