(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine

C16H20N4O4S2 — CID 9282756

IUPAC(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H20N4O4S2/c1-12-4-3-8-19(11-12)26(23,24)13-5-6-15(14(10-13)20(21)22)25-16-17-7-9-18(16)2/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m1/s1
InChIKeyKREPWEMIQBWLLF-GFCCVEGCSA-N
MW396.49 g/mol
LogP2.90
Rot. Bonds5

About (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine

(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine (PubChem CID 9282756) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine.

Molecular Properties

Compound Name(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
PubChem CID9282756
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H20N4O4S2/c1-12-4-3-8-19(11-12)26(23,24)13-5-6-15(14(10-13)20(21)22)25-16-17-7-9-18(16)2/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m1/s1
InChIKeyKREPWEMIQBWLLF-GFCCVEGCSA-N
XLogP2.90
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
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-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 24566868
N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24525961
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24541727
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide
CID 19594476
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine?
The IUPAC name of (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine (CID 9282756) is (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine.
What is the SMILES notation for (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine?
The canonical SMILES for (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine is C[C@@H]1CCCN(S(=O)(=O)c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine?
The InChIKey is KREPWEMIQBWLLF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-12-4-3-8-19(11-12)26(23,24)13-5-6-15(14(10-13)20(21)22)25-16-17-7-9-18(16)2/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine?
(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine has a molecular weight of 396.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine is sourced from PubChem (CID 9282756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).