N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide

C21H20F3N3O3S — CID 25010239

IUPACN-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3cc(C(F)(F)F)ccc3n2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H20F3N3O3S/c1-12-10-14(4-7-17(12)27-31(3,29)30)13(2)25-20(28)19-8-5-15-11-16(21(22,23)24)6-9-18(15)26-19/h4-11,13,27H,1-3H3,(H,25,28)/t13-/m1/s1
InChIKeyHWJWCPXNRXGGFQ-CYBMUJFWSA-N
MW451.47 g/mol
LogP4.42
Rot. Bonds5

About N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide

N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 25010239) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID25010239
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3cc(C(F)(F)F)ccc3n2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H20F3N3O3S/c1-12-10-14(4-7-17(12)27-31(3,29)30)13(2)25-20(28)19-8-5-15-11-16(21(22,23)24)6-9-18(15)26-19/h4-11,13,27H,1-3H3,(H,25,28)/t13-/m1/s1
InChIKeyHWJWCPXNRXGGFQ-CYBMUJFWSA-N
XLogP4.42
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-3-propan-2-ylquinoline-2-carboxamide
CID 25010577
6-cyclopropyl-N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]naphthalene-2-carboxamide
CID 25010416
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134
N-[1-(4-fluorophenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 53281833
N-[4-[1-(chloroamino)ethyl]-2-methylphenyl]methanesulfonamide
CID 89245904
N-carbamoyl-6-(trifluoromethyl)quinoline-2-carboxamide
CID 58792246
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
N-[1-(4-ethylphenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 133228176
4-(methanesulfonamido)-3-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 133190622
(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856289
N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 44603327
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide
CID 74387260

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide (CID 25010239) is N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide is Cc1cc([C@@H](C)NC(=O)c2ccc3cc(C(F)(F)F)ccc3n2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is HWJWCPXNRXGGFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-12-10-14(4-7-17(12)27-31(3,29)30)13(2)25-20(28)19-8-5-15-11-16(21(22,23)24)6-9-18(15)26-19/h4-11,13,27H,1-3H3,(H,25,28)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-6-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 25010239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).