(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

C20H22Cl2FN3O4S — CID 100626233

IUPAC(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22Cl2FN3O4S/c1-13(20(28)24-2)25(11-14-6-4-5-7-18(14)23)19(27)12-26(31(3,29)30)17-9-15(21)8-16(22)10-17/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1
InChIKeySFIBHWSBSYAPDX-ZDUSSCGKSA-N
MW490.38 g/mol
LogP3.06
Rot. Bonds8

About (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100626233) has the molecular formula C20H22Cl2FN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100626233
Molecular FormulaC20H22Cl2FN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.07
IUPAC Name(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22Cl2FN3O4S/c1-13(20(28)24-2)25(11-14-6-4-5-7-18(14)23)19(27)12-26(31(3,29)30)17-9-15(21)8-16(22)10-17/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1
InChIKeySFIBHWSBSYAPDX-ZDUSSCGKSA-N
XLogP3.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132627295
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132629660
(2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100628498
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625879
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132611682
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132678506
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100626727
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100720970
(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626686
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100627687
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100650620
2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132676788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 100626233) is (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is SFIBHWSBSYAPDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O4S/c1-13(20(28)24-2)25(11-14-6-4-5-7-18(14)23)19(27)12-26(31(3,29)30)17-9-15(21)8-16(22)10-17/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 490.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100626233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).