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

C18H25F3N3O3S+ — CID 23647712

IUPAC[(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/p+1/t11?,13-,14?,17-/m0/s1
InChIKeyQTZTUCOZZMQUFY-IHQUEDGZSA-O
MW420.48 g/mol
LogP0.98
Rot. Bonds5

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

[(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium (PubChem CID 23647712) has the molecular formula C18H25F3N3O3S+ and a molecular weight of 420.48 g/mol. Its IUPAC name is [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium
PubChem CID23647712
Molecular FormulaC18H25F3N3O3S+
Molecular Weight420.48 g/mol
Exact Mass420.16
IUPAC Name[(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/p+1/t11?,13-,14?,17-/m0/s1
InChIKeyQTZTUCOZZMQUFY-IHQUEDGZSA-O
XLogP0.98
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium (CID 23647712) is [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?
The InChIKey is QTZTUCOZZMQUFY-IHQUEDGZSA-O. The full InChI is InChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/p+1/t11?,13-,14?,17-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium?
[(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium has a molecular weight of 420.48 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2,4-difluorophenyl)sulfonylamino]cyclohexyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 23647712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).