(3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H23F4N3O7S — CID 151843363

IUPAC(3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H23F4N3O7S/c24-15-10-16(25)22(27)23(21(15)26)37-13-18(31)17(11-20(33)34)28-19(32)12-29-6-8-30(9-7-29)38(35,36)14-4-2-1-3-5-14/h1-5,10,17H,6-9,11-13H2,(H,28,32)(H,33,34)/t17-/m0/s1
InChIKeySHDGJJPFMISTHO-KRWDZBQOSA-N
MW561.51 g/mol
LogP1.16
Rot. Bonds11

About (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 151843363) has the molecular formula C23H23F4N3O7S and a molecular weight of 561.51 g/mol. Its IUPAC name is (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID151843363
Molecular FormulaC23H23F4N3O7S
Molecular Weight561.51 g/mol
Exact Mass561.12
IUPAC Name(3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H23F4N3O7S/c24-15-10-16(25)22(27)23(21(15)26)37-13-18(31)17(11-20(33)34)28-19(32)12-29-6-8-30(9-7-29)38(35,36)14-4-2-1-3-5-14/h1-5,10,17H,6-9,11-13H2,(H,28,32)(H,33,34)/t17-/m0/s1
InChIKeySHDGJJPFMISTHO-KRWDZBQOSA-N
XLogP1.16
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 151843363) is (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is SHDGJJPFMISTHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23F4N3O7S/c24-15-10-16(25)22(27)23(21(15)26)37-13-18(31)17(11-20(33)34)28-19(32)12-29-6-8-30(9-7-29)38(35,36)14-4-2-1-3-5-14/h1-5,10,17H,6-9,11-13H2,(H,28,32)(H,33,34)/t17-/m0/s1.
What are the key properties of (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 561.51 g/mol, XLogP of 1.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 151843363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).