4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide

C18H16N4O3S — CID 174302691

IUPAC4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide
SMILESCOc1cnc2c(c1)c1ncccc1n2Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H16N4O3S/c1-25-13-9-15-17-16(3-2-8-20-17)22(18(15)21-10-13)11-12-4-6-14(7-5-12)26(19,23)24/h2-10H,11H2,1H3,(H2,19,23,24)
InChIKeyVGVNHEJIWCRXPW-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.29
Rot. Bonds4

About 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide

4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide (PubChem CID 174302691) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide
PubChem CID174302691
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide
SMILESCOc1cnc2c(c1)c1ncccc1n2Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H16N4O3S/c1-25-13-9-15-17-16(3-2-8-20-17)22(18(15)21-10-13)11-12-4-6-14(7-5-12)26(19,23)24/h2-10H,11H2,1H3,(H2,19,23,24)
InChIKeyVGVNHEJIWCRXPW-UHFFFAOYSA-N
XLogP2.29
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

4-[(6-fluoro-8-methoxypyrido[3,2-b]indol-5-yl)methyl]benzenesulfonamide
CID 170621321
8-methoxy-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole
CID 170621348
10-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,8]naphthyridin-5-one
CID 132515576
[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]-phenoxyphosphinic acid
CID 170621255
[2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 170621202
3-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569438
3-[(4-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569435
[1-fluoro-1-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]but-3-enyl]phosphonic acid
CID 170621200
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143011204
4-[[8-(trifluoromethoxy)pyrido[3,2-b]indol-5-yl]methyl]benzenesulfinamide
CID 170621173
3-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879749
4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide
CID 3354136

Frequently Asked Questions

What is the IUPAC name of 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide (CID 174302691) is 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide is COc1cnc2c(c1)c1ncccc1n2Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide?
The InChIKey is VGVNHEJIWCRXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-25-13-9-15-17-16(3-2-8-20-17)22(18(15)21-10-13)11-12-4-6-14(7-5-12)26(19,23)24/h2-10H,11H2,1H3,(H2,19,23,24).
What are the key properties of 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide?
4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide has a molecular weight of 368.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 174302691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).