4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide

C16H18F3N3O3S — CID 97346820

IUPAC4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCCc3cn(CC(F)(F)F)nc32)cc1
InChIInChI=1S/C16H18F3N3O3S/c1-25-12-5-7-13(8-6-12)26(23,24)21-14-4-2-3-11-9-22(20-15(11)14)10-16(17,18)19/h5-9,14,21H,2-4,10H2,1H3/t14-/m0/s1
InChIKeyXQRRDZDMGKGQLP-AWEZNQCLSA-N
MW389.40 g/mol
LogP2.81
Rot. Bonds5

About 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide

4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide (PubChem CID 97346820) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide
PubChem CID97346820
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCCc3cn(CC(F)(F)F)nc32)cc1
InChIInChI=1S/C16H18F3N3O3S/c1-25-12-5-7-13(8-6-12)26(23,24)21-14-4-2-3-11-9-22(20-15(11)14)10-16(17,18)19/h5-9,14,21H,2-4,10H2,1H3/t14-/m0/s1
InChIKeyXQRRDZDMGKGQLP-AWEZNQCLSA-N
XLogP2.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide (CID 97346820) is 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2CCCc3cn(CC(F)(F)F)nc32)cc1.
What is the InChIKey of 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide?
The InChIKey is XQRRDZDMGKGQLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c1-25-12-5-7-13(8-6-12)26(23,24)21-14-4-2-3-11-9-22(20-15(11)14)10-16(17,18)19/h5-9,14,21H,2-4,10H2,1H3/t14-/m0/s1.
What are the key properties of 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide?
4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide has a molecular weight of 389.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(7S)-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzenesulfonamide is sourced from PubChem (CID 97346820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).