[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C20H29F3N3O3S+ — CID 23647715

IUPAC[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H28F3N3O3S/c1-12(19(24)20(27)26-9-8-15(22)11-26)13-2-5-16(6-3-13)25-30(28,29)18-7-4-14(21)10-17(18)23/h4,7,10,12-13,15-16,19,25H,2-3,5-6,8-9,11,24H2,1H3/p+1/t12-,13?,15-,16?,19-/m0/s1
InChIKeySVLBSRKRCNGUMO-NHWLYOTESA-O
MW448.53 g/mol
LogP1.62
Rot. Bonds6

About [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 23647715) has the molecular formula C20H29F3N3O3S+ and a molecular weight of 448.53 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID23647715
Molecular FormulaC20H29F3N3O3S+
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H28F3N3O3S/c1-12(19(24)20(27)26-9-8-15(22)11-26)13-2-5-16(6-3-13)25-30(28,29)18-7-4-14(21)10-17(18)23/h4,7,10,12-13,15-16,19,25H,2-3,5-6,8-9,11,24H2,1H3/p+1/t12-,13?,15-,16?,19-/m0/s1
InChIKeySVLBSRKRCNGUMO-NHWLYOTESA-O
XLogP1.62
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 23647715) is [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is SVLBSRKRCNGUMO-NHWLYOTESA-O. The full InChI is InChI=1S/C20H28F3N3O3S/c1-12(19(24)20(27)26-9-8-15(22)11-26)13-2-5-16(6-3-13)25-30(28,29)18-7-4-14(21)10-17(18)23/h4,7,10,12-13,15-16,19,25H,2-3,5-6,8-9,11,24H2,1H3/p+1/t12-,13?,15-,16?,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 448.53 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).