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

C22H32F3N4O4S+ — CID 23647713

IUPAC[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31F3N4O4S/c1-28(2)21(30)19(20(26)22(31)29-10-9-15(24)12-29)13-3-6-16(7-4-13)27-34(32,33)18-8-5-14(23)11-17(18)25/h5,8,11,13,15-16,19-20,27H,3-4,6-7,9-10,12,26H2,1-2H3/p+1/t13?,15-,16?,19-,20-/m0/s1
InChIKeyUYJJHUSVSWNRCU-CNJFGLLESA-O
MW505.58 g/mol
LogP0.69
Rot. Bonds7

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

[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 23647713) has the molecular formula C22H32F3N4O4S+ and a molecular weight of 505.58 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID23647713
Molecular FormulaC22H32F3N4O4S+
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31F3N4O4S/c1-28(2)21(30)19(20(26)22(31)29-10-9-15(24)12-29)13-3-6-16(7-4-13)27-34(32,33)18-8-5-14(23)11-17(18)25/h5,8,11,13,15-16,19-20,27H,3-4,6-7,9-10,12,26H2,1-2H3/p+1/t13?,15-,16?,19-,20-/m0/s1
InChIKeyUYJJHUSVSWNRCU-CNJFGLLESA-O
XLogP0.69
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-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]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 23647713) is [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[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]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is UYJJHUSVSWNRCU-CNJFGLLESA-O. The full InChI is InChI=1S/C22H31F3N4O4S/c1-28(2)21(30)19(20(26)22(31)29-10-9-15(24)12-29)13-3-6-16(7-4-13)27-34(32,33)18-8-5-14(23)11-17(18)25/h5,8,11,13,15-16,19-20,27H,3-4,6-7,9-10,12,26H2,1-2H3/p+1/t13?,15-,16?,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 505.58 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 23647713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).