4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide

C36H39F3N10O6S2 — CID 165097966

IUPAC4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide
SMILESC.C.COc1ccc2c(NCc3ccc(S(N)(=O)=O)cc3)c(N)cnc2n1.COc1ccc2c(ncc3nc(C(F)(F)F)n(Cc4ccc(S(N)(=O)=O)cc4)c32)n1
InChIInChI=1S/C18H14F3N5O3S.C16H17N5O3S.2CH4/c1-29-14-7-6-12-15-13(8-23-16(12)25-14)24-17(18(19,20)21)26(15)9-10-2-4-11(5-3-10)30(22,27)28;1-24-14-7-6-12-15(13(17)9-20-16(12)21-14)19-8-10-2-4-11(5-3-10)25(18,22)23;;/h2-8H,9H2,1H3,(H2,22,27,28);2-7,9H,8,17H2,1H3,(H2,18,22,23)(H,19,20,21);2*1H4
InChIKeyXVGRRZKOWSSSQL-UHFFFAOYSA-N
MW828.90 g/mol
LogP5.45
Rot. Bonds9

About 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide

4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide (PubChem CID 165097966) has the molecular formula C36H39F3N10O6S2 and a molecular weight of 828.90 g/mol. Its IUPAC name is 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide
PubChem CID165097966
Molecular FormulaC36H39F3N10O6S2
Molecular Weight828.90 g/mol
Exact Mass828.24
IUPAC Name4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide
SMILESC.C.COc1ccc2c(NCc3ccc(S(N)(=O)=O)cc3)c(N)cnc2n1.COc1ccc2c(ncc3nc(C(F)(F)F)n(Cc4ccc(S(N)(=O)=O)cc4)c32)n1
InChIInChI=1S/C18H14F3N5O3S.C16H17N5O3S.2CH4/c1-29-14-7-6-12-15-13(8-23-16(12)25-14)24-17(18(19,20)21)26(15)9-10-2-4-11(5-3-10)30(22,27)28;1-24-14-7-6-12-15(13(17)9-20-16(12)21-14)19-8-10-2-4-11(5-3-10)25(18,22)23;;/h2-8H,9H2,1H3,(H2,22,27,28);2-7,9H,8,17H2,1H3,(H2,18,22,23)(H,19,20,21);2*1H4
InChIKeyXVGRRZKOWSSSQL-UHFFFAOYSA-N
XLogP5.45
TPSA246.21 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-[[[4-[(1-Cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 58275326
N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155514861
N-[5-(2-Amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 76321298
N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxypyridin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118321327
N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156452
N-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]-2-pyridinyl]methanesulfonamide
CID 86345815
4-[8-Morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]benzenesulfonamide
CID 123133248
N-[5-(2-amino-4-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 76314028
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178111
4-methyl-N-[4-[[3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide
CID 155568966
1-(3-Methoxyphenyl)sulfonyl-2-phenyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 162656454
N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-(4-methylsulfonylpiperazin-1-yl)pyridin-2-amine
CID 49785252

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide (CID 165097966) is 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide is C.C.COc1ccc2c(NCc3ccc(S(N)(=O)=O)cc3)c(N)cnc2n1.COc1ccc2c(ncc3nc(C(F)(F)F)n(Cc4ccc(S(N)(=O)=O)cc4)c32)n1.
What is the InChIKey of 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide?
The InChIKey is XVGRRZKOWSSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S.C16H17N5O3S.2CH4/c1-29-14-7-6-12-15-13(8-23-16(12)25-14)24-17(18(19,20)21)26(15)9-10-2-4-11(5-3-10)30(22,27)28;1-24-14-7-6-12-15(13(17)9-20-16(12)21-14)19-8-10-2-4-11(5-3-10)25(18,22)23;;/h2-8H,9H2,1H3,(H2,22,27,28);2-7,9H,8,17H2,1H3,(H2,18,22,23)(H,19,20,21);2*1H4.
What are the key properties of 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide?
4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide has a molecular weight of 828.90 g/mol, XLogP of 5.45, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-amino-7-methoxy-1,8-naphthyridin-4-yl)amino]methyl]benzenesulfonamide;methane;4-[[7-methoxy-2-(trifluoromethyl)imidazo[4,5-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 165097966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).