1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane

C16H22N6O4S2 — CID 24508543

IUPAC1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
SMILESCC(C)n1nnnc1Sc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O4S2/c1-12(2)21-16(17-18-19-21)27-15-8-7-13(11-14(15)22(23)24)28(25,26)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyWQNGVNQRKDOSMD-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.88
Rot. Bonds6

About 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane

1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane (PubChem CID 24508543) has the molecular formula C16H22N6O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
PubChem CID24508543
Molecular FormulaC16H22N6O4S2
Molecular Weight426.52 g/mol
Exact Mass426.11
IUPAC Name1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
SMILESCC(C)n1nnnc1Sc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O4S2/c1-12(2)21-16(17-18-19-21)27-15-8-7-13(11-14(15)22(23)24)28(25,26)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyWQNGVNQRKDOSMD-UHFFFAOYSA-N
XLogP2.88
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
CID 4841337
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
CID 24508502
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
CID 24525953
2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46673177
2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
CID 29107164
1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 24528088
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 24525841
4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
CID 133478602
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane?
The IUPAC name of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane (CID 24508543) is 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane.
What is the SMILES notation for 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane?
The canonical SMILES for 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane is CC(C)n1nnnc1Sc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane?
The InChIKey is WQNGVNQRKDOSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4S2/c1-12(2)21-16(17-18-19-21)27-15-8-7-13(11-14(15)22(23)24)28(25,26)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane?
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane has a molecular weight of 426.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane is sourced from PubChem (CID 24508543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).