(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine

C14H17F3N2O4S — CID 97003316

IUPAC(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)cc1C
InChIInChI=1S/C14H17F3N2O4S/c1-9-6-12(19(20)21)13(7-10(9)2)24(22,23)18-5-3-4-11(8-18)14(15,16)17/h6-7,11H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyXFSARGUILJPVIA-NSHDSACASA-N
MW366.36 g/mol
LogP3.17
Rot. Bonds3

About (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine

(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 97003316) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID97003316
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)cc1C
InChIInChI=1S/C14H17F3N2O4S/c1-9-6-12(19(20)21)13(7-10(9)2)24(22,23)18-5-3-4-11(8-18)14(15,16)17/h6-7,11H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyXFSARGUILJPVIA-NSHDSACASA-N
XLogP3.17
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 70913404
1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol
CID 43502869
1-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpyrazol-3-amine
CID 61125152
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
3-methyl-8-[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylquinoline
CID 36506249
1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 61060723
1-(4-bromo-2-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 116528215
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 61126081
(3S)-1-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)piperidine
CID 2082096
1-methylsulfonyl-3-(trifluoromethyl)piperidine
CID 3646972

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 97003316) is (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)cc1C.
What is the InChIKey of (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is XFSARGUILJPVIA-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-9-6-12(19(20)21)13(7-10(9)2)24(22,23)18-5-3-4-11(8-18)14(15,16)17/h6-7,11H,3-5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 366.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 97003316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).