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

C22H26Cl3N3O4S — CID 132685164

IUPAC2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H26Cl3N3O4S/c1-14(2)26-22(30)15(3)27(12-18-19(24)6-5-7-20(18)25)21(29)13-28(33(4,31)32)17-10-8-16(23)9-11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)
InChIKeyGWPHMBWMEACBKM-UHFFFAOYSA-N
MW534.89 g/mol
LogP4.35
Rot. Bonds9

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

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132685164) has the molecular formula C22H26Cl3N3O4S and a molecular weight of 534.89 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132685164
Molecular FormulaC22H26Cl3N3O4S
Molecular Weight534.89 g/mol
Exact Mass533.07
IUPAC Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H26Cl3N3O4S/c1-14(2)26-22(30)15(3)27(12-18-19(24)6-5-7-20(18)25)21(29)13-28(33(4,31)32)17-10-8-16(23)9-11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)
InChIKeyGWPHMBWMEACBKM-UHFFFAOYSA-N
XLogP4.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707214
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132737899
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707254
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125050464
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707191
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687621
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707123
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541962
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707286
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100708379
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054487
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125083342

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132685164) is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is GWPHMBWMEACBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3N3O4S/c1-14(2)26-22(30)15(3)27(12-18-19(24)6-5-7-20(18)25)21(29)13-28(33(4,31)32)17-10-8-16(23)9-11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30).
What are the key properties of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 534.89 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132685164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).