[(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone

C23H24FN3O4S — CID 67324835

IUPAC[(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone
SMILESCc1cc(OCF)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc3cccnc3c2)[C@@H](C)C1
InChIInChI=1S/C23H24FN3O4S/c1-16-12-20(31-15-24)7-8-22(16)32(29,30)26-10-11-27(17(2)14-26)23(28)19-6-5-18-4-3-9-25-21(18)13-19/h3-9,12-13,17H,10-11,14-15H2,1-2H3/t17-/m0/s1
InChIKeyIUPBLXXIBYYJIQ-KRWDZBQOSA-N
MW457.53 g/mol
LogP3.38
Rot. Bonds5

About [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone

[(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone (PubChem CID 67324835) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone
PubChem CID67324835
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name[(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone
SMILESCc1cc(OCF)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc3cccnc3c2)[C@@H](C)C1
InChIInChI=1S/C23H24FN3O4S/c1-16-12-20(31-15-24)7-8-22(16)32(29,30)26-10-11-27(17(2)14-26)23(28)19-6-5-18-4-3-9-25-21(18)13-19/h3-9,12-13,17H,10-11,14-15H2,1-2H3/t17-/m0/s1
InChIKeyIUPBLXXIBYYJIQ-KRWDZBQOSA-N
XLogP3.38
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 90450398
4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
CID 59161370
[(2R)-2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 59161395
(6-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161381
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
[(2R)-2-methylpiperazin-1-yl]-quinolin-6-ylmethanone
CID 82705265
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-7-ylmethanone
CID 167959828
[(2R,5R)-2-methyl-5-(quinolin-7-yloxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46188068
4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
CID 59161400
2-methyl-2-pyrrolidin-1-yl-1-quinolin-7-ylpropan-1-one
CID 81220953
quinolin-6-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 90450284
N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410689

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone?
The IUPAC name of [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone (CID 67324835) is [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone.
What is the SMILES notation for [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone?
The canonical SMILES for [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone is Cc1cc(OCF)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc3cccnc3c2)[C@@H](C)C1.
What is the InChIKey of [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone?
The InChIKey is IUPBLXXIBYYJIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-16-12-20(31-15-24)7-8-22(16)32(29,30)26-10-11-27(17(2)14-26)23(28)19-6-5-18-4-3-9-25-21(18)13-19/h3-9,12-13,17H,10-11,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone?
[(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone has a molecular weight of 457.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[4-(fluoromethoxy)-2-methylphenyl]sulfonyl-2-methylpiperazin-1-yl]-quinolin-7-ylmethanone is sourced from PubChem (CID 67324835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).