4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine

C17H21N5O4S2 — CID 24653626

IUPAC4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine
SMILESC=CCn1cnnc1Sc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4S2/c1-3-8-20-12-18-19-17(20)27-16-5-4-14(11-15(16)22(23)24)28(25,26)21-9-6-13(2)7-10-21/h3-5,11-13H,1,6-10H2,2H3
InChIKeyCOZVOVZDRKJNFF-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.94
Rot. Bonds7

About 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine

4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine (PubChem CID 24653626) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine
PubChem CID24653626
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine
SMILESC=CCn1cnnc1Sc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4S2/c1-3-8-20-12-18-19-17(20)27-16-5-4-14(11-15(16)22(23)24)28(25,26)21-9-6-13(2)7-10-21/h3-5,11-13H,1,6-10H2,2H3
InChIKeyCOZVOVZDRKJNFF-UHFFFAOYSA-N
XLogP2.94
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
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CID 4780644
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
CID 24508502
1-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 18272338
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
CID 9282756
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 24566868
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41155703

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine?
The IUPAC name of 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine (CID 24653626) is 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine?
The canonical SMILES for 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine is C=CCn1cnnc1Sc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine?
The InChIKey is COZVOVZDRKJNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-3-8-20-12-18-19-17(20)27-16-5-4-14(11-15(16)22(23)24)28(25,26)21-9-6-13(2)7-10-21/h3-5,11-13H,1,6-10H2,2H3.
What are the key properties of 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine?
4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine has a molecular weight of 423.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine is sourced from PubChem (CID 24653626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).