3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide

C17H25N5O3S2 — CID 71665930

IUPAC3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)CN(S(N)(=O)=O)CC4)CC1
InChIInChI=1S/C17H25N5O3S2/c1-21(2)11-3-5-12(6-4-11)25-16-15-13-9-22(27(18,23)24)8-7-14(13)26-17(15)20-10-19-16/h10-12H,3-9H2,1-2H3,(H2,18,23,24)
InChIKeyNYJOTBXMWAVXCO-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.50
Rot. Bonds4

About 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide

3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide (PubChem CID 71665930) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide
PubChem CID71665930
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC Name3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)CN(S(N)(=O)=O)CC4)CC1
InChIInChI=1S/C17H25N5O3S2/c1-21(2)11-3-5-12(6-4-11)25-16-15-13-9-22(27(18,23)24)8-7-14(13)26-17(15)20-10-19-16/h10-12H,3-9H2,1-2H3,(H2,18,23,24)
InChIKeyNYJOTBXMWAVXCO-UHFFFAOYSA-N
XLogP1.50
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide with MolForge

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Related Compounds

4-[(12-butylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)oxy]-N,N-dimethylcyclohexan-1-amine
CID 147902789
3-[4-(dimethylamino)cyclohexyl]oxy-N-methyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-carboxamide
CID 86695245
1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 147686227
2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
CID 144752432
acetyl chloride;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]ethanone;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
CID 162209009
1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
CID 160765670
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
butan-1-ol;3-[tert-butyl(dimethyl)silyl]oxypropanoic acid;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]butan-1-one;1-[3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-3-hydroxypropan-1-one;N,N-dimethyl-4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexan-1-amine;propane-1,3-diol
CID 158881335
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
CID 144752336
2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
CID 86695173
4-[4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexyl]morpholine
CID 86695248
[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate
CID 73053423

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide?
The IUPAC name of 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide (CID 71665930) is 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide.
What is the SMILES notation for 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide?
The canonical SMILES for 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide is CN(C)C1CCC(Oc2ncnc3sc4c(c23)CN(S(N)(=O)=O)CC4)CC1.
What is the InChIKey of 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide?
The InChIKey is NYJOTBXMWAVXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-21(2)11-3-5-12(6-4-11)25-16-15-13-9-22(27(18,23)24)8-7-14(13)26-17(15)20-10-19-16/h10-12H,3-9H2,1-2H3,(H2,18,23,24).
What are the key properties of 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide?
3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide has a molecular weight of 411.55 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)cyclohexyl]oxy-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12-sulfonamide is sourced from PubChem (CID 71665930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).