1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C17H17F3N4O4S — CID 26532044

IUPAC1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17F3N4O4S/c18-17(19,20)13-6-7-16(21-12-13)22-8-3-9-23(11-10-22)29(27,28)15-5-2-1-4-14(15)24(25)26/h1-2,4-7,12H,3,8-11H2
InChIKeySRUQKPPAVXLSBQ-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 26532044) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID26532044
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC Name1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17F3N4O4S/c18-17(19,20)13-6-7-16(21-12-13)22-8-3-9-23(11-10-22)29(27,28)15-5-2-1-4-14(15)24(25)26/h1-2,4-7,12H,3,8-11H2
InChIKeySRUQKPPAVXLSBQ-UHFFFAOYSA-N
XLogP2.91
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506534
1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459
2-chloro-6-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 60567658
1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 71903865
1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 87008630
2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 8504159
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 31766947

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 26532044) is 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is SRUQKPPAVXLSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c18-17(19,20)13-6-7-16(21-12-13)22-8-3-9-23(11-10-22)29(27,28)15-5-2-1-4-14(15)24(25)26/h1-2,4-7,12H,3,8-11H2.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 430.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 26532044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).