2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C16H17FN2O4S2 — CID 110294139

IUPAC2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C16H17FN2O4S2/c1-11-8-14(17)3-5-16(11)25(22,23)19-7-6-12-2-4-15(24(18,20)21)9-13(12)10-19/h2-5,8-9H,6-7,10H2,1H3,(H2,18,20,21)
InChIKeySAHHBLRICIQGSF-UHFFFAOYSA-N
MW384.45 g/mol
LogP1.53
Rot. Bonds3

About 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110294139) has the molecular formula C16H17FN2O4S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110294139
Molecular FormulaC16H17FN2O4S2
Molecular Weight384.45 g/mol
Exact Mass384.06
IUPAC Name2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1
InChIInChI=1S/C16H17FN2O4S2/c1-11-8-14(17)3-5-16(11)25(22,23)19-7-6-12-2-4-15(24(18,20)21)9-13(12)10-19/h2-5,8-9H,6-7,10H2,1H3,(H2,18,20,21)
InChIKeySAHHBLRICIQGSF-UHFFFAOYSA-N
XLogP1.53
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide 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 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110294139) is 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(F)ccc1S(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc2C1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is SAHHBLRICIQGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S2/c1-11-8-14(17)3-5-16(11)25(22,23)19-7-6-12-2-4-15(24(18,20)21)9-13(12)10-19/h2-5,8-9H,6-7,10H2,1H3,(H2,18,20,21).
What are the key properties of 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 384.45 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110294139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).