3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide

C17H18F3N3O3S — CID 141254613

IUPAC3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3[nH]ncc32)c1
InChIInChI=1S/C17H18F3N3O3S/c1-10(24)11-6-12(17(18,19)20)8-13(7-11)27(25,26)23(2)16-5-3-4-15-14(16)9-21-22-15/h6-9,16H,3-5H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyBBSLBANKWLBNPL-MRXNPFEDSA-N
MW401.41 g/mol
LogP3.33
Rot. Bonds4

About 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide

3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 141254613) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID141254613
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3[nH]ncc32)c1
InChIInChI=1S/C17H18F3N3O3S/c1-10(24)11-6-12(17(18,19)20)8-13(7-11)27(25,26)23(2)16-5-3-4-15-14(16)9-21-22-15/h6-9,16H,3-5H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyBBSLBANKWLBNPL-MRXNPFEDSA-N
XLogP3.33
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 141254613) is 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide is CC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3[nH]ncc32)c1.
What is the InChIKey of 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BBSLBANKWLBNPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-10(24)11-6-12(17(18,19)20)8-13(7-11)27(25,26)23(2)16-5-3-4-15-14(16)9-21-22-15/h6-9,16H,3-5H2,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide?
3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 401.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-methyl-N-[(4R)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 141254613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).