3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide

C18H18F3N3O4S — CID 74306910

IUPAC3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)13-7-8-17(23-9-2-1-3-10-23)16(11-13)22-29(27,28)15-6-4-5-14(12-15)24(25)26/h4-8,11-12,22H,1-3,9-10H2
InChIKeyUQBGPEZULQNRBT-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.40
Rot. Bonds5

About 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide

3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 74306910) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID74306910
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)13-7-8-17(23-9-2-1-3-10-23)16(11-13)22-29(27,28)15-6-4-5-14(12-15)24(25)26/h4-8,11-12,22H,1-3,9-10H2
InChIKeyUQBGPEZULQNRBT-UHFFFAOYSA-N
XLogP4.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
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

3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
N-(3-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 17494582
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
2,5-dibromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2477661
3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860766
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759
N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 134312264
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 74306910) is 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1.
What is the InChIKey of 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is UQBGPEZULQNRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c19-18(20,21)13-7-8-17(23-9-2-1-3-10-23)16(11-13)22-29(27,28)15-6-4-5-14(12-15)24(25)26/h4-8,11-12,22H,1-3,9-10H2.
What are the key properties of 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide?
3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 429.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 74306910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).