4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C23H27N3O4S2 — CID 42796103

IUPAC4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-30-17-7-9-18(10-8-17)32(28,29)26-12-11-19-20(14-26)31-22-21(19)23(27)25(15-24-22)13-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3
InChIKeyKKTHYLFRXIBLGW-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.79
Rot. Bonds5

About 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42796103) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42796103
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-30-17-7-9-18(10-8-17)32(28,29)26-12-11-19-20(14-26)31-22-21(19)23(27)25(15-24-22)13-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3
InChIKeyKKTHYLFRXIBLGW-UHFFFAOYSA-N
XLogP3.79
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794581
11-(4-fluorophenyl)sulfonyl-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794570
11-(benzenesulfonyl)-4-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794588
(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29087050
3-(cyclohexylmethyl)-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56854024
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
CID 155524156
7-(cyclohexylmethylamino)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313518
N-[5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclohexanecarboxamide
CID 50832310
3-[(4-methoxyphenyl)methyl]-7-thiomorpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126467436
3-(cyclohexylmethyl)-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45488238
4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride
CID 166635374
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39791294

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42796103) is 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(S(=O)(=O)N2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is KKTHYLFRXIBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-30-17-7-9-18(10-8-17)32(28,29)26-12-11-19-20(14-26)31-22-21(19)23(27)25(15-24-22)13-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3.
What are the key properties of 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 473.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42796103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).