N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C20H25F3N4O3S — CID 11655491

IUPACN-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H25F3N4O3S/c21-20(22,23)15-4-7-18(8-5-15)31(29,30)26-12-14-3-6-16(10-14)25-13-19(28)27-9-1-2-17(27)11-24/h4-5,7-8,14,16-17,25-26H,1-3,6,9-10,12-13H2/t14-,16+,17+/m1/s1
InChIKeyFWTBFDVTFWSBRI-PVAVHDDUSA-N
MW458.51 g/mol
LogP2.26
Rot. Bonds7

About N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11655491) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11655491
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC NameN-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H25F3N4O3S/c21-20(22,23)15-4-7-18(8-5-15)31(29,30)26-12-14-3-6-16(10-14)25-13-19(28)27-9-1-2-17(27)11-24/h4-5,7-8,14,16-17,25-26H,1-3,6,9-10,12-13H2/t14-,16+,17+/m1/s1
InChIKeyFWTBFDVTFWSBRI-PVAVHDDUSA-N
XLogP2.26
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 11655491) is N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FWTBFDVTFWSBRI-PVAVHDDUSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c21-20(22,23)15-4-7-18(8-5-15)31(29,30)26-12-14-3-6-16(10-14)25-13-19(28)27-9-1-2-17(27)11-24/h4-5,7-8,14,16-17,25-26H,1-3,6,9-10,12-13H2/t14-,16+,17+/m1/s1.
What are the key properties of N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 458.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11655491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).