N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C44H56F2N4O9S2 — CID 161251144

IUPACN-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCC(C(=O)NC(C)c1cc(C)c(NS(C)(=O)=O)cc1F)C2.COc1ccc2c(c1)CCC(C(=O)O)C2.Cc1cc(C(C)N)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C22H27FN2O4S.C12H14O3.C10H15FN2O2S/c1-13-9-19(20(23)12-21(13)25-30(4,27)28)14(2)24-22(26)17-6-5-16-11-18(29-3)8-7-15(16)10-17;1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h7-9,11-12,14,17,25H,5-6,10H2,1-4H3,(H,24,26);4-5,7,10H,2-3,6H2,1H3,(H,13,14);4-5,7,13H,12H2,1-3H3
InChIKeyVBHBOAWEKUAFNF-UHFFFAOYSA-N
MW887.08 g/mol
LogP6.91
Rot. Bonds11

About N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 161251144) has the molecular formula C44H56F2N4O9S2 and a molecular weight of 887.08 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID161251144
Molecular FormulaC44H56F2N4O9S2
Molecular Weight887.08 g/mol
Exact Mass886.35
IUPAC NameN-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCC(C(=O)NC(C)c1cc(C)c(NS(C)(=O)=O)cc1F)C2.COc1ccc2c(c1)CCC(C(=O)O)C2.Cc1cc(C(C)N)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C22H27FN2O4S.C12H14O3.C10H15FN2O2S/c1-13-9-19(20(23)12-21(13)25-30(4,27)28)14(2)24-22(26)17-6-5-16-11-18(29-3)8-7-15(16)10-17;1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h7-9,11-12,14,17,25H,5-6,10H2,1-4H3,(H,24,26);4-5,7,10H,2-3,6H2,1H3,(H,13,14);4-5,7,13H,12H2,1-3H3
InChIKeyVBHBOAWEKUAFNF-UHFFFAOYSA-N
XLogP6.91
TPSA203.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.08
LogP ≤ 56.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;hydrochloride
CID 66718598
6-chloro-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58118645
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(1-methylcyclopropyl)naphthalene-2-carboxamide
CID 66978096
N-[4-[(1R)-1-aminoethyl]-2,5-difluorophenyl]methanesulfonamide;hydrochloride
CID 67047461
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-[5-(trifluoromethyl)pyrazol-1-yl]naphthalene-2-carboxamide
CID 67105470
6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 13439064
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone
CID 158699890
5-[(6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 138029318
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 161251144) is N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is COc1ccc2c(c1)CCC(C(=O)NC(C)c1cc(C)c(NS(C)(=O)=O)cc1F)C2.COc1ccc2c(c1)CCC(C(=O)O)C2.Cc1cc(C(C)N)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is VBHBOAWEKUAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S.C12H14O3.C10H15FN2O2S/c1-13-9-19(20(23)12-21(13)25-30(4,27)28)14(2)24-22(26)17-6-5-16-11-18(29-3)8-7-15(16)10-17;1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h7-9,11-12,14,17,25H,5-6,10H2,1-4H3,(H,24,26);4-5,7,10H,2-3,6H2,1H3,(H,13,14);4-5,7,13H,12H2,1-3H3.
What are the key properties of N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 887.08 g/mol, XLogP of 6.91, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 161251144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).