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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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).