4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine

C18H24N6O5S2 — CID 24508502

IUPAC4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Sc3nnnn3CC3CCCO3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N6O5S2/c1-13-6-8-22(9-7-13)31(27,28)15-4-5-17(16(11-15)24(25)26)30-18-19-20-21-23(18)12-14-3-2-10-29-14/h4-5,11,13-14H,2-3,6-10,12H2,1H3
InChIKeyCGOKPGPSCHLZNI-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.33
Rot. Bonds7

About 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine

4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine (PubChem CID 24508502) has the molecular formula C18H24N6O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
PubChem CID24508502
Molecular FormulaC18H24N6O5S2
Molecular Weight468.56 g/mol
Exact Mass468.12
IUPAC Name4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Sc3nnnn3CC3CCCO3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N6O5S2/c1-13-6-8-22(9-7-13)31(27,28)15-4-5-17(16(11-15)24(25)26)30-18-19-20-21-23(18)12-14-3-2-10-29-14/h4-5,11,13-14H,2-3,6-10,12H2,1H3
InChIKeyCGOKPGPSCHLZNI-UHFFFAOYSA-N
XLogP2.33
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
CID 24508487
[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
CID 24508498
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543
4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine
CID 24653626
3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole
CID 41070786
1-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 18272338
5-nitro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpyridine
CID 16605629
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 51083221
1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
CID 4841337
(2S)-N-(4-morpholin-4-ylsulfonylphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41077135
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine?
The IUPAC name of 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine (CID 24508502) is 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine.
What is the SMILES notation for 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine?
The canonical SMILES for 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Sc3nnnn3CC3CCCO3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine?
The InChIKey is CGOKPGPSCHLZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O5S2/c1-13-6-8-22(9-7-13)31(27,28)15-4-5-17(16(11-15)24(25)26)30-18-19-20-21-23(18)12-14-3-2-10-29-14/h4-5,11,13-14H,2-3,6-10,12H2,1H3.
What are the key properties of 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine?
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine has a molecular weight of 468.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine is sourced from PubChem (CID 24508502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).