(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide

C23H23FN8O7S — CID 57384763

IUPAC(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cn(Cc2c(-c3ccc([N+](=O)[O-])cc3)no[n+]2[O-])nn1
InChIInChI=1S/C23H23FN8O7S/c1-14(2)21(28-40(37,38)19-9-5-16(24)6-10-19)23(33)25-11-17-12-30(29-26-17)13-20-22(27-39-32(20)36)15-3-7-18(8-4-15)31(34)35/h3-10,12,14,21,28H,11,13H2,1-2H3,(H,25,33)/t21-/m0/s1
InChIKeySZFVAMIFDCGFJE-NRFANRHFSA-N
MW574.55 g/mol
LogP1.28
Rot. Bonds11

About (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide

(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide (PubChem CID 57384763) has the molecular formula C23H23FN8O7S and a molecular weight of 574.55 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide
PubChem CID57384763
Molecular FormulaC23H23FN8O7S
Molecular Weight574.55 g/mol
Exact Mass574.14
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cn(Cc2c(-c3ccc([N+](=O)[O-])cc3)no[n+]2[O-])nn1
InChIInChI=1S/C23H23FN8O7S/c1-14(2)21(28-40(37,38)19-9-5-16(24)6-10-19)23(33)25-11-17-12-30(29-26-17)13-20-22(27-39-32(20)36)15-3-7-18(8-4-15)31(34)35/h3-10,12,14,21,28H,11,13H2,1-2H3,(H,25,33)/t21-/m0/s1
InChIKeySZFVAMIFDCGFJE-NRFANRHFSA-N
XLogP1.28
TPSA202.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide (CID 57384763) is (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide is CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cn(Cc2c(-c3ccc([N+](=O)[O-])cc3)no[n+]2[O-])nn1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide?
The InChIKey is SZFVAMIFDCGFJE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23FN8O7S/c1-14(2)21(28-40(37,38)19-9-5-16(24)6-10-19)23(33)25-11-17-12-30(29-26-17)13-20-22(27-39-32(20)36)15-3-7-18(8-4-15)31(34)35/h3-10,12,14,21,28H,11,13H2,1-2H3,(H,25,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide?
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide has a molecular weight of 574.55 g/mol, XLogP of 1.28, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[[1-[[4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]methyl]triazol-4-yl]methyl]butanamide is sourced from PubChem (CID 57384763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).