(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid

C20H22F3N3O4S — CID 155025705

IUPAC(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)O)CC1(F)F
InChIInChI=1S/C20H22F3N3O4S/c1-25(2)31(29,30)24-18-16(26(19(27)28)12-20(18,22)23)11-14-9-6-10-15(17(14)21)13-7-4-3-5-8-13/h3-10,16,18,24H,11-12H2,1-2H3,(H,27,28)/t16-,18+/m0/s1
InChIKeyJXIDXMXKFSNTPC-FUHWJXTLSA-N
MW457.47 g/mol
LogP2.80
Rot. Bonds6

About (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid

(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155025705) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID155025705
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)O)CC1(F)F
InChIInChI=1S/C20H22F3N3O4S/c1-25(2)31(29,30)24-18-16(26(19(27)28)12-20(18,22)23)11-14-9-6-10-15(17(14)21)13-7-4-3-5-8-13/h3-10,16,18,24H,11-12H2,1-2H3,(H,27,28)/t16-,18+/m0/s1
InChIKeyJXIDXMXKFSNTPC-FUHWJXTLSA-N
XLogP2.80
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid (CID 155025705) is (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid is CN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)O)CC1(F)F.
What is the InChIKey of (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JXIDXMXKFSNTPC-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-25(2)31(29,30)24-18-16(26(19(27)28)12-20(18,22)23)11-14-9-6-10-15(17(14)21)13-7-4-3-5-8-13/h3-10,16,18,24H,11-12H2,1-2H3,(H,27,28)/t16-,18+/m0/s1.
What are the key properties of (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid?
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 457.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155025705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).