(2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C23H22F3N3O3S2 — CID 71071426

IUPAC(2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)sc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22F3N3O3S2/c1-15-22(33-20(27-15)14-16-7-5-8-17(13-16)23(24,25)26)28-21(30)19-11-6-12-29(19)34(31,32)18-9-3-2-4-10-18/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyXGKCOGRZBCOFKU-IBGZPJMESA-N
MW509.58 g/mol
LogP4.85
Rot. Bonds6

About (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 71071426) has the molecular formula C23H22F3N3O3S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID71071426
Molecular FormulaC23H22F3N3O3S2
Molecular Weight509.58 g/mol
Exact Mass509.11
IUPAC Name(2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)sc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22F3N3O3S2/c1-15-22(33-20(27-15)14-16-7-5-8-17(13-16)23(24,25)26)28-21(30)19-11-6-12-29(19)34(31,32)18-9-3-2-4-10-18/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyXGKCOGRZBCOFKU-IBGZPJMESA-N
XLogP4.85
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 71071426) is (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is XGKCOGRZBCOFKU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22F3N3O3S2/c1-15-22(33-20(27-15)14-16-7-5-8-17(13-16)23(24,25)26)28-21(30)19-11-6-12-29(19)34(31,32)18-9-3-2-4-10-18/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,28,30)/t19-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71071426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).