4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide

C27H31FN6O3S — CID 67476919

IUPAC4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide
SMILESCc1nccc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)N4CCCc5cc(F)ccc54)CC3)cc2)n1
InChIInChI=1S/C27H31FN6O3S/c1-19(34-13-3-4-21-18-22(28)5-10-25(21)34)27(35)33-16-14-32(15-17-33)23-6-8-24(9-7-23)38(36,37)31-26-11-12-29-20(2)30-26/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,29,30,31)/t19-/m0/s1
InChIKeyATUUSHJLRJEVBF-IBGZPJMESA-N
MW538.65 g/mol
LogP3.21
Rot. Bonds6

About 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide

4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide (PubChem CID 67476919) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide
PubChem CID67476919
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide
SMILESCc1nccc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)N4CCCc5cc(F)ccc54)CC3)cc2)n1
InChIInChI=1S/C27H31FN6O3S/c1-19(34-13-3-4-21-18-22(28)5-10-25(21)34)27(35)33-16-14-32(15-17-33)23-6-8-24(9-7-23)38(36,37)31-26-11-12-29-20(2)30-26/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,29,30,31)/t19-/m0/s1
InChIKeyATUUSHJLRJEVBF-IBGZPJMESA-N
XLogP3.21
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide 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 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide (CID 67476919) is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide is Cc1nccc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)N4CCCc5cc(F)ccc54)CC3)cc2)n1.
What is the InChIKey of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide?
The InChIKey is ATUUSHJLRJEVBF-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-19(34-13-3-4-21-18-22(28)5-10-25(21)34)27(35)33-16-14-32(15-17-33)23-6-8-24(9-7-23)38(36,37)31-26-11-12-29-20(2)30-26/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,29,30,31)/t19-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide?
4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 67476919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).