(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine

C20H19ClFN3O2S2 — CID 175093120

IUPAC(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine
SMILESO=S(=O)(c1nccs1)c1cc(Cl)c(N[C@@H]2CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C20H19ClFN3O2S2/c21-16-10-19(29(26,27)20-23-7-9-28-20)17(22)11-18(16)24-15-6-8-25(13-15)12-14-4-2-1-3-5-14/h1-5,7,9-11,15,24H,6,8,12-13H2/t15-/m1/s1
InChIKeyVPIORUIXHFEOMJ-OAHLLOKOSA-N
MW451.98 g/mol
LogP4.45
Rot. Bonds6

About (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine

(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine (PubChem CID 175093120) has the molecular formula C20H19ClFN3O2S2 and a molecular weight of 451.98 g/mol. Its IUPAC name is (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine
PubChem CID175093120
Molecular FormulaC20H19ClFN3O2S2
Molecular Weight451.98 g/mol
Exact Mass451.06
IUPAC Name(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine
SMILESO=S(=O)(c1nccs1)c1cc(Cl)c(N[C@@H]2CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C20H19ClFN3O2S2/c21-16-10-19(29(26,27)20-23-7-9-28-20)17(22)11-18(16)24-15-6-8-25(13-15)12-14-4-2-1-3-5-14/h1-5,7,9-11,15,24H,6,8,12-13H2/t15-/m1/s1
InChIKeyVPIORUIXHFEOMJ-OAHLLOKOSA-N
XLogP4.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
1-benzyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine
CID 61285826
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
2-chloro-N-[(1R)-1-(2,5-difluorophenyl)-2,2-difluoroethyl]-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)aniline
CID 175233032
2-N-(1-benzylpyrrolidin-3-yl)-3-chloropyridine-2,5-diamine
CID 130558164
1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine
CID 130558138
N-(1-benzylpyrrolidin-3-yl)-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56581910
3-[(1-benzylpyrrolidin-3-yl)amino]pyridine-2-carbonitrile
CID 130167064
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
N-(1-benzylpiperidin-3-yl)-2-methylpyridin-3-amine
CID 79042917
1-benzyl-N-(3-bromo-4-fluorophenyl)pyrrolidin-3-amine
CID 104776249
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine (CID 175093120) is (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine is O=S(=O)(c1nccs1)c1cc(Cl)c(N[C@@H]2CCN(Cc3ccccc3)C2)cc1F.
What is the InChIKey of (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine?
The InChIKey is VPIORUIXHFEOMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S2/c21-16-10-19(29(26,27)20-23-7-9-28-20)17(22)11-18(16)24-15-6-8-25(13-15)12-14-4-2-1-3-5-14/h1-5,7,9-11,15,24H,6,8,12-13H2/t15-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine?
(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine has a molecular weight of 451.98 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 175093120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).