5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide

C20H18ClFN2O4S3 — CID 29056874

About 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide

5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide (PubChem CID 29056874) has the molecular formula C20H18ClFN2O4S3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide
• PubChem CID: 29056874
• Molecular Formula: C20H18ClFN2O4S3
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.01
• IUPAC Name: 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide
• SMILES: C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C20H18ClFN2O4S3/c1-13-2-3-14-12-15(22)4-9-18(14)24(13)31(27,28)17-7-5-16(6-8-17)23-30(25,26)20-11-10-19(21)29-20/h4-13,23H,2-3H2,1H3/t13-/m0/s1
• InChIKey: IVOBRLADKBXXIY-ZDUSSCGKSA-N
• XLogP: 4.87
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide (CID 29056874) is 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide is C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1.

What is the InChIKey of 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide?

The InChIKey is IVOBRLADKBXXIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClFN2O4S3/c1-13-2-3-14-12-15(22)4-9-18(14)24(13)31(27,28)17-7-5-16(6-8-17)23-30(25,26)20-11-10-19(21)29-20/h4-13,23H,2-3H2,1H3/t13-/m0/s1.

What are the key properties of 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide?

5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 501.03 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 29056874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).