4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol

C19H18N2O3S — CID 126842702

IUPAC4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(O)cc1
InChIInChI=1S/C19H18N2O3S/c1-21(2)16-11-10-15-18-14(16)4-3-5-17(18)25(23,24)20-19(15)12-6-8-13(22)9-7-12/h3-11,19-20,22H,1-2H3
InChIKeyRAHOWKGDVTTXED-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.99
Rot. Bonds2

About 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol

4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol (PubChem CID 126842702) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol.

Molecular Properties

Compound Name4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol
PubChem CID126842702
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol
SMILESCN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(O)cc1
InChIInChI=1S/C19H18N2O3S/c1-21(2)16-11-10-15-18-14(16)4-3-5-17(18)25(23,24)20-19(15)12-6-8-13(22)9-7-12/h3-11,19-20,22H,1-2H3
InChIKeyRAHOWKGDVTTXED-UHFFFAOYSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol with MolForge

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Related Compounds

6-(Dimethylamino)-3-(2'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7i)
CID 126842707
6-(Dimethylamino)-3-(4'-hydroxy-3'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7j)
CID 126842708
6-(Dimethylamino)-3-(3'-hydroxy-4'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7k)
CID 126842709
6-(Dimethylamino)-3-(3'-bromo-4'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7l)
CID 126842710
5-(dimethylamino)-N-[(E)-[(4-hydroxyphenyl)-phenylmethylidene]amino]naphthalene-1-sulfonamide
CID 155514937
5-(dimethylamino)-N-[3-[2-hydroxy-5-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl]propyl]naphthalene-1-sulfonamide
CID 13735141
N-[7-[2,3-bis(4-hydroxyphenyl)pentylsulfanyl]heptyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 13735210
Sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate
CID 70696755
Dansyl-tyrosine
CID 11796060
Mono-dansyl tyramine
CID 14930891
N-((5-(dimethylamino)-1-naphthyl)sulphonyl)-L-tyrosine
CID 103592
N-dansyldopamine
CID 14513308

Frequently Asked Questions

What is the IUPAC name of 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
The IUPAC name of 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol (CID 126842702) is 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol.
What is the SMILES notation for 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
The canonical SMILES for 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol is CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(O)cc1.
What is the InChIKey of 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
The InChIKey is RAHOWKGDVTTXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-21(2)16-11-10-15-18-14(16)4-3-5-17(18)25(23,24)20-19(15)12-6-8-13(22)9-7-12/h3-11,19-20,22H,1-2H3.
What are the key properties of 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol?
4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol has a molecular weight of 354.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]phenol is sourced from PubChem (CID 126842702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).