[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide

C20H28F2N5O4S- — CID 154132347

IUPAC[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide
SMILESCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](C[NH-])C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C20H28F2N5O4S/c1-14-16(27-7-3-6-19(27)28)4-2-5-17(14)32(30,31)24-15(12-23)20(29)26-10-8-25(9-11-26)13-18(21)22/h2,4-5,15,18,23-24H,3,6-13H2,1H3/q-1/t15-/m0/s1
InChIKeyYSXBCVJNPBMPIU-HNNXBMFYSA-N
MW472.54 g/mol
LogP1.23
Rot. Bonds8

About [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide

[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide (PubChem CID 154132347) has the molecular formula C20H28F2N5O4S- and a molecular weight of 472.54 g/mol. Its IUPAC name is [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide.

Molecular Properties

Compound Name[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide
PubChem CID154132347
Molecular FormulaC20H28F2N5O4S-
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide
SMILESCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](C[NH-])C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C20H28F2N5O4S/c1-14-16(27-7-3-6-19(27)28)4-2-5-17(14)32(30,31)24-15(12-23)20(29)26-10-8-25(9-11-26)13-18(21)22/h2,4-5,15,18,23-24H,3,6-13H2,1H3/q-1/t15-/m0/s1
InChIKeyYSXBCVJNPBMPIU-HNNXBMFYSA-N
XLogP1.23
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide?
The IUPAC name of [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide (CID 154132347) is [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide.
What is the SMILES notation for [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide?
The canonical SMILES for [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide is Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](C[NH-])C(=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide?
The InChIKey is YSXBCVJNPBMPIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28F2N5O4S/c1-14-16(27-7-3-6-19(27)28)4-2-5-17(14)32(30,31)24-15(12-23)20(29)26-10-8-25(9-11-26)13-18(21)22/h2,4-5,15,18,23-24H,3,6-13H2,1H3/q-1/t15-/m0/s1.
What are the key properties of [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide?
[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide has a molecular weight of 472.54 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide is sourced from PubChem (CID 154132347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).