N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

C19H22F3N5O5S — CID 151557076

IUPACN-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESO=C(C(CCn1ccnc1[N+](=O)[O-])NS(=O)(=O)c1ccccc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H22F3N5O5S/c20-19(21,22)14-6-10-25(11-7-14)17(28)16(8-12-26-13-9-23-18(26)27(29)30)24-33(31,32)15-4-2-1-3-5-15/h1-5,9,13-14,16,24H,6-8,10-12H2
InChIKeyQBSAOKQCQRHCGL-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.33
Rot. Bonds8

About N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 151557076) has the molecular formula C19H22F3N5O5S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID151557076
Molecular FormulaC19H22F3N5O5S
Molecular Weight489.48 g/mol
Exact Mass489.13
IUPAC NameN-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESO=C(C(CCn1ccnc1[N+](=O)[O-])NS(=O)(=O)c1ccccc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H22F3N5O5S/c20-19(21,22)14-6-10-25(11-7-14)17(28)16(8-12-26-13-9-23-18(26)27(29)30)24-33(31,32)15-4-2-1-3-5-15/h1-5,9,13-14,16,24H,6-8,10-12H2
InChIKeyQBSAOKQCQRHCGL-UHFFFAOYSA-N
XLogP2.33
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

Analyze N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 151557076) is N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is O=C(C(CCn1ccnc1[N+](=O)[O-])NS(=O)(=O)c1ccccc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is QBSAOKQCQRHCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O5S/c20-19(21,22)14-6-10-25(11-7-14)17(28)16(8-12-26-13-9-23-18(26)27(29)30)24-33(31,32)15-4-2-1-3-5-15/h1-5,9,13-14,16,24H,6-8,10-12H2.
What are the key properties of N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 489.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 151557076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).