N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride

C14H19ClF3N3O4S — CID 120720476

IUPACN-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CCNCC1.Cl
InChIInChI=1S/C14H18F3N3O4S.ClH/c1-13(4-6-18-7-5-13)9-19-25(23,24)12-3-2-10(20(21)22)8-11(12)14(15,16)17;/h2-3,8,18-19H,4-7,9H2,1H3;1H
InChIKeyGLNKBYKZUVIELH-UHFFFAOYSA-N
MW417.84 g/mol
LogP2.70
Rot. Bonds5

About N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120720476) has the molecular formula C14H19ClF3N3O4S and a molecular weight of 417.84 g/mol. Its IUPAC name is N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120720476
Molecular FormulaC14H19ClF3N3O4S
Molecular Weight417.84 g/mol
Exact Mass417.07
IUPAC NameN-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CCNCC1.Cl
InChIInChI=1S/C14H18F3N3O4S.ClH/c1-13(4-6-18-7-5-13)9-19-25(23,24)12-3-2-10(20(21)22)8-11(12)14(15,16)17;/h2-3,8,18-19H,4-7,9H2,1H3;1H
InChIKeyGLNKBYKZUVIELH-UHFFFAOYSA-N
XLogP2.70
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 120720257
4-methyl-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719842
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720362
N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119972561
2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719849
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119967030
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119967031
N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120720448
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
2-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720518
N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 113400635
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120720476) is N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride is CC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CCNCC1.Cl.
What is the InChIKey of N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is GLNKBYKZUVIELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4S.ClH/c1-13(4-6-18-7-5-13)9-19-25(23,24)12-3-2-10(20(21)22)8-11(12)14(15,16)17;/h2-3,8,18-19H,4-7,9H2,1H3;1H.
What are the key properties of N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 417.84 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120720476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).