1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one

C23H26N8O5S — CID 163215342

IUPAC1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
SMILESCC(C)n1cc(C=C2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC(=Cc3cn(C(C)C)nn3)C2=O)nn1
InChIInChI=1S/C23H26N8O5S/c1-15(2)29-13-19(24-26-29)8-17-11-28(37(35,36)22-7-5-6-21(10-22)31(33)34)12-18(23(17)32)9-20-14-30(16(3)4)27-25-20/h5-10,13-16H,11-12H2,1-4H3
InChIKeyXECGBTBTACXHJU-UHFFFAOYSA-N
MW526.58 g/mol
LogP2.68
Rot. Bonds7

About 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one

1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one (PubChem CID 163215342) has the molecular formula C23H26N8O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
PubChem CID163215342
Molecular FormulaC23H26N8O5S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Name1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one
SMILESCC(C)n1cc(C=C2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC(=Cc3cn(C(C)C)nn3)C2=O)nn1
InChIInChI=1S/C23H26N8O5S/c1-15(2)29-13-19(24-26-29)8-17-11-28(37(35,36)22-7-5-6-21(10-22)31(33)34)12-18(23(17)32)9-20-14-30(16(3)4)27-25-20/h5-10,13-16H,11-12H2,1-4H3
InChIKeyXECGBTBTACXHJU-UHFFFAOYSA-N
XLogP2.68
TPSA159.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one (CID 163215342) is 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one is CC(C)n1cc(C=C2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC(=Cc3cn(C(C)C)nn3)C2=O)nn1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
The InChIKey is XECGBTBTACXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O5S/c1-15(2)29-13-19(24-26-29)8-17-11-28(37(35,36)22-7-5-6-21(10-22)31(33)34)12-18(23(17)32)9-20-14-30(16(3)4)27-25-20/h5-10,13-16H,11-12H2,1-4H3.
What are the key properties of 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one?
1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one has a molecular weight of 526.58 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-3,5-bis[(1-propan-2-yltriazol-4-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 163215342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).