2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C21H21Cl2FN2O5S — CID 22395861

IUPAC2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC1(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)
InChIKeyJQZNUGKWTQHGEY-UHFFFAOYSA-N
MW503.38 g/mol
LogP3.49
Rot. Bonds7

About 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 22395861) has the molecular formula C21H21Cl2FN2O5S and a molecular weight of 503.38 g/mol. Its IUPAC name is 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID22395861
Molecular FormulaC21H21Cl2FN2O5S
Molecular Weight503.38 g/mol
Exact Mass502.05
IUPAC Name2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC1(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)
InChIKeyJQZNUGKWTQHGEY-UHFFFAOYSA-N
XLogP3.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
CID 20793924
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
CID 54084680
3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793946
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
CID 20793865
2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687462
(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid
CID 70026682
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793967
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 22395861) is 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is CC1(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is JQZNUGKWTQHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 503.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 22395861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).