N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide

C18H24F3N3O3S — CID 23645581

IUPACN-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide
SMILESN[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/t11?,13-,14?,17-/m0/s1
InChIKeyQTZTUCOZZMQUFY-IHQUEDGZSA-N
MW419.47 g/mol
LogP1.70
Rot. Bonds5

About N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide

N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide (PubChem CID 23645581) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide
PubChem CID23645581
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC NameN-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide
SMILESN[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/t11?,13-,14?,17-/m0/s1
InChIKeyQTZTUCOZZMQUFY-IHQUEDGZSA-N
XLogP1.70
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide (CID 23645581) is N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide is N[C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is QTZTUCOZZMQUFY-IHQUEDGZSA-N. 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/t11?,13-,14?,17-/m0/s1.
What are the key properties of N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide?
N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 419.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-amino-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 23645581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).