N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid

C40H43FN6O7S2 — CID 161198491

IUPACN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid
SMILESCc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3ccccc3c2)ccc1NS(C)(=O)=O.O=C(O)c1cnc2ccccc2c1
InChIInChI=1S/C20H21N3O3S.C10H15FN2O2S.C10H7NO2/c1-13-10-15(8-9-18(13)23-27(3,25)26)14(2)22-20(24)17-11-16-6-4-5-7-19(16)21-12-17;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h4-12,14,23H,1-3H3,(H,22,24);4-5,7,13H,12H2,1-3H3;1-6H,(H,12,13)/t14-;7-;/m11./s1
InChIKeyUURAUIFHKYNIKG-UVQCLHBPSA-N
MW802.95 g/mol
LogP6.86
Rot. Bonds9

About N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid

N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid (PubChem CID 161198491) has the molecular formula C40H43FN6O7S2 and a molecular weight of 802.95 g/mol. Its IUPAC name is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid.

Molecular Properties

Compound NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid
PubChem CID161198491
Molecular FormulaC40H43FN6O7S2
Molecular Weight802.95 g/mol
Exact Mass802.26
IUPAC NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid
SMILESCc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3ccccc3c2)ccc1NS(C)(=O)=O.O=C(O)c1cnc2ccccc2c1
InChIInChI=1S/C20H21N3O3S.C10H15FN2O2S.C10H7NO2/c1-13-10-15(8-9-18(13)23-27(3,25)26)14(2)22-20(24)17-11-16-6-4-5-7-19(16)21-12-17;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h4-12,14,23H,1-3H3,(H,22,24);4-5,7,13H,12H2,1-3H3;1-6H,(H,12,13)/t14-;7-;/m11./s1
InChIKeyUURAUIFHKYNIKG-UVQCLHBPSA-N
XLogP6.86
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.95
LogP ≤ 56.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid with MolForge

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Related Compounds

Pf-05105679
CID 60195662
4-fluoro-3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288012
3-[[[(1R)-1-(4-fluorophenyl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288164
[6-Fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581467
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 122178104
2-fluoro-5-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288316
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
3-[(3-Fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
CID 44585901
3-[[(4-Fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 122178102
3-[[2-(4-Fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 122178105
4-(2-Methylanilino)quinoline-3,6-dicarboxylic acid
CID 7719086
4-(4-Fluoroanilino)quinoline-3,6-dicarboxylic acid
CID 7749076

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid?
The IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid (CID 161198491) is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid.
What is the SMILES notation for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid?
The canonical SMILES for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid is Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3ccccc3c2)ccc1NS(C)(=O)=O.O=C(O)c1cnc2ccccc2c1.
What is the InChIKey of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid?
The InChIKey is UURAUIFHKYNIKG-UVQCLHBPSA-N. The full InChI is InChI=1S/C20H21N3O3S.C10H15FN2O2S.C10H7NO2/c1-13-10-15(8-9-18(13)23-27(3,25)26)14(2)22-20(24)17-11-16-6-4-5-7-19(16)21-12-17;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h4-12,14,23H,1-3H3,(H,22,24);4-5,7,13H,12H2,1-3H3;1-6H,(H,12,13)/t14-;7-;/m11./s1.
What are the key properties of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid?
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid has a molecular weight of 802.95 g/mol, XLogP of 6.86, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid is sourced from PubChem (CID 161198491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).