N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide

C16H13F3N4O3S — CID 55663598

IUPACN-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cccnc1-n1cccn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-13-5-1-6-14(10-13)27(24,25)22-11-12-4-2-7-20-15(12)23-9-3-8-21-23/h1-10,22H,11H2
InChIKeyDUCBUAUJNHSDPB-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.64
Rot. Bonds6

About N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 55663598) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID55663598
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC NameN-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cccnc1-n1cccn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-13-5-1-6-14(10-13)27(24,25)22-11-12-4-2-7-20-15(12)23-9-3-8-21-23/h1-10,22H,11H2
InChIKeyDUCBUAUJNHSDPB-UHFFFAOYSA-N
XLogP2.64
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 55663598) is N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCc1cccnc1-n1cccn1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is DUCBUAUJNHSDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)26-13-5-1-6-14(10-13)27(24,25)22-11-12-4-2-7-20-15(12)23-9-3-8-21-23/h1-10,22H,11H2.
What are the key properties of N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 398.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 55663598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).