2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide

C27H28Cl2FN3O6S — CID 132696473

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H28Cl2FN3O6S/c1-17(27(35)31-2)32(15-21-22(28)6-5-7-23(21)29)26(34)16-33(19-10-8-18(30)9-11-19)40(36,37)20-12-13-24(38-3)25(14-20)39-4/h5-14,17H,15-16H2,1-4H3,(H,31,35)
InChIKeyCOWCKORNFPDDJG-UHFFFAOYSA-N
MW612.51 g/mol
LogP4.51
Rot. Bonds11

About 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132696473) has the molecular formula C27H28Cl2FN3O6S and a molecular weight of 612.51 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132696473
Molecular FormulaC27H28Cl2FN3O6S
Molecular Weight612.51 g/mol
Exact Mass611.11
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H28Cl2FN3O6S/c1-17(27(35)31-2)32(15-21-22(28)6-5-7-23(21)29)26(34)16-33(19-10-8-18(30)9-11-19)40(36,37)20-12-13-24(38-3)25(14-20)39-4/h5-14,17H,15-16H2,1-4H3,(H,31,35)
InChIKeyCOWCKORNFPDDJG-UHFFFAOYSA-N
XLogP4.51
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132694676
2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132698386
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132691988
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
CID 100650816
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
CID 100650828
2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132684959
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132756125
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132634531
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 132753835
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125096403
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 100554822
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132687482

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide (CID 132696473) is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is COWCKORNFPDDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O6S/c1-17(27(35)31-2)32(15-21-22(28)6-5-7-23(21)29)26(34)16-33(19-10-8-18(30)9-11-19)40(36,37)20-12-13-24(38-3)25(14-20)39-4/h5-14,17H,15-16H2,1-4H3,(H,31,35).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 612.51 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132696473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).