(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C22H24Cl5N3O4S — CID 100708379

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H24Cl5N3O4S/c1-12(2)28-22(32)13(3)29(10-14-15(23)6-5-7-16(14)24)21(31)11-30(35(4,33)34)20-9-18(26)17(25)8-19(20)27/h5-9,12-13H,10-11H2,1-4H3,(H,28,32)/t13-/m0/s1
InChIKeyIZBKHTVYKSOKBA-ZDUSSCGKSA-N
MW603.78 g/mol
LogP5.66
Rot. Bonds9

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100708379) has the molecular formula C22H24Cl5N3O4S and a molecular weight of 603.78 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100708379
Molecular FormulaC22H24Cl5N3O4S
Molecular Weight603.78 g/mol
Exact Mass600.99
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H24Cl5N3O4S/c1-12(2)28-22(32)13(3)29(10-14-15(23)6-5-7-16(14)24)21(31)11-30(35(4,33)34)20-9-18(26)17(25)8-19(20)27/h5-9,12-13H,10-11H2,1-4H3,(H,28,32)/t13-/m0/s1
InChIKeyIZBKHTVYKSOKBA-ZDUSSCGKSA-N
XLogP5.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125094483
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125045861
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047146
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125045824
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687621
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707254
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685164
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707123
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046519
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707455
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707214
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100708379) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is IZBKHTVYKSOKBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24Cl5N3O4S/c1-12(2)28-22(32)13(3)29(10-14-15(23)6-5-7-16(14)24)21(31)11-30(35(4,33)34)20-9-18(26)17(25)8-19(20)27/h5-9,12-13H,10-11H2,1-4H3,(H,28,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 603.78 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100708379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).