2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H33Cl2N3O5S — CID 133154036

IUPAC2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H33Cl2N3O5S/c1-20(2)33-30(38)28(16-22-10-6-5-7-11-22)34(18-25-26(31)14-9-15-27(25)32)29(37)19-35(41(4,39)40)24-13-8-12-23(17-24)21(3)36/h5-15,17,20,28H,16,18-19H2,1-4H3,(H,33,38)
InChIKeyAYQFXAUPDMOSPE-UHFFFAOYSA-N
MW618.58 g/mol
LogP5.13
Rot. Bonds12

About 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133154036) has the molecular formula C30H33Cl2N3O5S and a molecular weight of 618.58 g/mol. Its IUPAC name is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133154036
Molecular FormulaC30H33Cl2N3O5S
Molecular Weight618.58 g/mol
Exact Mass617.15
IUPAC Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H33Cl2N3O5S/c1-20(2)33-30(38)28(16-22-10-6-5-7-11-22)34(18-25-26(31)14-9-15-27(25)32)29(37)19-35(41(4,39)40)24-13-8-12-23(17-24)21(3)36/h5-15,17,20,28H,16,18-19H2,1-4H3,(H,33,38)
InChIKeyAYQFXAUPDMOSPE-UHFFFAOYSA-N
XLogP5.13
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541749
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541926
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541783
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542448
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054487
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541962
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542124
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543447
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543106
2-[(2,6-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154008
2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153970
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542751

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133154036) is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is AYQFXAUPDMOSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O5S/c1-20(2)33-30(38)28(16-22-10-6-5-7-11-22)34(18-25-26(31)14-9-15-27(25)32)29(37)19-35(41(4,39)40)24-13-8-12-23(17-24)21(3)36/h5-15,17,20,28H,16,18-19H2,1-4H3,(H,33,38).
What are the key properties of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 618.58 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133154036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).