1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane

C20H28N6O4S — CID 133363811

IUPAC1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
SMILESCc1nc(C2CCCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])C2)n[nH]1
InChIInChI=1S/C20H28N6O4S/c1-15-21-20(23-22-15)16-7-6-10-24(14-16)18-9-8-17(13-19(18)26(27)28)31(29,30)25-11-4-2-3-5-12-25/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,21,22,23)
InChIKeyUJHNZRYKYSILJI-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.97
Rot. Bonds5

About 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane

1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane (PubChem CID 133363811) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
PubChem CID133363811
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
SMILESCc1nc(C2CCCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])C2)n[nH]1
InChIInChI=1S/C20H28N6O4S/c1-15-21-20(23-22-15)16-7-6-10-24(14-16)18-9-8-17(13-19(18)26(27)28)31(29,30)25-11-4-2-3-5-12-25/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,21,22,23)
InChIKeyUJHNZRYKYSILJI-UHFFFAOYSA-N
XLogP2.97
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 133363851
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 96542180
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 27869333
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
CID 133363804

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane?
The IUPAC name of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane (CID 133363811) is 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane?
The canonical SMILES for 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane is Cc1nc(C2CCCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])C2)n[nH]1.
What is the InChIKey of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane?
The InChIKey is UJHNZRYKYSILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-15-21-20(23-22-15)16-7-6-10-24(14-16)18-9-8-17(13-19(18)26(27)28)31(29,30)25-11-4-2-3-5-12-25/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,21,22,23).
What are the key properties of 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane?
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane has a molecular weight of 448.55 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane is sourced from PubChem (CID 133363811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).