N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide

C17H20F3N5O3S — CID 25295789

IUPACN-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1cn(CCCNS(=O)(=O)c2ccccc2C(F)(F)F)nn1)N1CCCC1
InChIInChI=1S/C17H20F3N5O3S/c18-17(19,20)13-6-1-2-7-15(13)29(27,28)21-8-5-11-25-12-14(22-23-25)16(26)24-9-3-4-10-24/h1-2,6-7,12,21H,3-5,8-11H2
InChIKeyKVCGPUAIIBSKNB-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.90
Rot. Bonds7

About N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25295789) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25295789
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC NameN-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1cn(CCCNS(=O)(=O)c2ccccc2C(F)(F)F)nn1)N1CCCC1
InChIInChI=1S/C17H20F3N5O3S/c18-17(19,20)13-6-1-2-7-15(13)29(27,28)21-8-5-11-25-12-14(22-23-25)16(26)24-9-3-4-10-24/h1-2,6-7,12,21H,3-5,8-11H2
InChIKeyKVCGPUAIIBSKNB-UHFFFAOYSA-N
XLogP1.90
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide (CID 25295789) is N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1cn(CCCNS(=O)(=O)c2ccccc2C(F)(F)F)nn1)N1CCCC1.
What is the InChIKey of N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KVCGPUAIIBSKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3S/c18-17(19,20)13-6-1-2-7-15(13)29(27,28)21-8-5-11-25-12-14(22-23-25)16(26)24-9-3-4-10-24/h1-2,6-7,12,21H,3-5,8-11H2.
What are the key properties of N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 431.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]propyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25295789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).