[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium

C24H32FN4O4S+ — CID 23647696

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1
InChIInChI=1S/C24H31FN4O4S/c1-16-5-11-20(12-6-16)34(32,33)28(4)19-9-7-17(8-10-19)21(23(30)27(2)3)22(26)24(31)29-14-13-18(25)15-29/h5-12,18,21-22H,13-15,26H2,1-4H3/p+1/t18-,21-,22-/m0/s1
InChIKeyJGWISRNSWGZKGA-NYVOZVTQSA-O
MW491.61 g/mol
LogP1.17
Rot. Bonds7

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 23647696) has the molecular formula C24H32FN4O4S+ and a molecular weight of 491.61 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID23647696
Molecular FormulaC24H32FN4O4S+
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1
InChIInChI=1S/C24H31FN4O4S/c1-16-5-11-20(12-6-16)34(32,33)28(4)19-9-7-17(8-10-19)21(23(30)27(2)3)22(26)24(31)29-14-13-18(25)15-29/h5-12,18,21-22H,13-15,26H2,1-4H3/p+1/t18-,21-,22-/m0/s1
InChIKeyJGWISRNSWGZKGA-NYVOZVTQSA-O
XLogP1.17
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium (CID 23647696) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium is Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is JGWISRNSWGZKGA-NYVOZVTQSA-O. The full InChI is InChI=1S/C24H31FN4O4S/c1-16-5-11-20(12-6-16)34(32,33)28(4)19-9-7-17(8-10-19)21(23(30)27(2)3)22(26)24(31)29-14-13-18(25)15-29/h5-12,18,21-22H,13-15,26H2,1-4H3/p+1/t18-,21-,22-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 491.61 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 23647696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).